 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer06_STD_B3LYPDBJ_def2SVPD.in
 Output=11_L-cysteine_conformer06_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-167249.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=    167250.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer06_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer06_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.824986000000     -0.666603000000      0.347306000000
  S                                                 2.495075000000     -0.054602000000     -0.089557000000
  C                                                -0.221037000000      0.216722000000     -0.323933000000
  N                                                -0.188511000000      1.631984000000      0.059661000000
  C                                                -1.629570000000     -0.363004000000     -0.074223000000
  O                                                -1.864770000000     -1.539961000000     -0.094885000000
  O                                                -2.562752000000      0.569109000000      0.133443000000
  H                                                -0.078218000000      0.164081000000     -1.407000000000
  H                                                 0.693275000000     -0.641977000000      1.430481000000
  H                                                 0.698595000000     -1.689914000000      0.005954000000
  H                                                -2.079379000000      1.426945000000      0.123163000000
  H                                                 0.398384000000      2.178893000000     -0.555449000000
  H                                                 0.162984000000      1.752083000000      1.003071000000
  H                                                 3.176630000000     -1.096242000000      0.411704000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.824986   -0.666603    0.347306
      2         16           0        2.495075   -0.054602   -0.089557
      3          6           0       -0.221037    0.216722   -0.323933
      4          7           0       -0.188511    1.631984    0.059661
      5          6           0       -1.629570   -0.363004   -0.074223
      6          8           0       -1.864770   -1.539961   -0.094885
      7          8           0       -2.562752    0.569109    0.133443
      8          1           0       -0.078218    0.164081   -1.407000
      9          1           0        0.693275   -0.641977    1.430481
     10          1           0        0.698595   -1.689914    0.005954
     11          1           0       -2.079379    1.426945    0.123163
     12          1           0        0.398384    2.178893   -0.555449
     13          1           0        0.162984    1.752083    1.003071
     14          1           0        3.176630   -1.096242    0.411704
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.831554   0.000000
     3  C    1.524791   2.739674   0.000000
     4  N    2.528521   3.173086   1.466686   0.000000
     5  C    2.508925   4.136187   1.543503   2.464661   0.000000
     6  O    2.862355   4.605928   2.416662   3.590956   1.200406
     7  O    3.612408   5.101015   2.411845   2.602339   1.335211
     8  H    2.140888   2.899192   1.093710   2.077979   2.112062
     9  H    1.091431   2.429405   2.156687   2.797784   2.781649
    10  H    1.086122   2.431195   2.142384   3.438728   2.680946
    11  H    3.587272   4.813093   2.262293   1.903012   1.856127
    12  H    3.015593   3.098656   2.070603   1.010898   3.287159
    13  H    2.591972   3.145885   2.065368   1.013901   2.974459
    14  H    2.391436   1.341937   3.716070   4.346415   4.886033
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.233269   0.000000
     8  H    2.795921   2.951258   0.000000
     9  H    3.110741   3.708200   3.048972   0.000000
    10  H    2.569727   3.969360   2.457066   1.768468   0.000000
    11  H    2.982639   0.984702   2.817955   3.698260   4.176804
    12  H    4.377655   3.440102   2.238695   3.462396   3.920838
    13  H    4.019309   3.096016   2.896268   2.489058   3.623322
    14  H    5.086181   5.982585   3.935751   2.722373   2.580259
                   11         12         13         14
    11  H    0.000000
    12  H    2.676798   0.000000
    13  H    2.430668   1.632962   0.000000
    14  H    5.837410   4.402334   4.188643   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.85D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.824986   -0.666603    0.347306
      2         16           0        2.495075   -0.054602   -0.089557
      3          6           0       -0.221037    0.216722   -0.323933
      4          7           0       -0.188511    1.631984    0.059661
      5          6           0       -1.629570   -0.363004   -0.074223
      6          8           0       -1.864770   -1.539961   -0.094885
      7          8           0       -2.562752    0.569109    0.133443
      8          1           0       -0.078218    0.164081   -1.407000
      9          1           0        0.693275   -0.641977    1.430481
     10          1           0        0.698595   -1.689914    0.005954
     11          1           0       -2.079379    1.426945    0.123163
     12          1           0        0.398384    2.178893   -0.555449
     13          1           0        0.162984    1.752083    1.003071
     14          1           0        3.176630   -1.096242    0.411704
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5400208           1.1872945           0.9739895
 Leave Link  202 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       375.3095290542 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0223625312 Hartrees.
 Nuclear repulsion after empirical dispersion term =      375.2871665230 Hartrees.
 Leave Link  301 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               4.8 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.07D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer06_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:29:51 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 980000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.638496020481    
 DIIS: error= 2.77D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.638496020481     IErMin= 1 ErrMin= 2.77D-03
 ErrMax= 2.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-03 BMatP= 8.73D-03
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.77D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.238 Goal=   None    Shift=    0.000
 GapD=    0.238 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.83D-03 MaxDP=1.07D-01              OVMax= 2.37D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.83D-03    CP:  1.00D+00
 E= -721.646364758219     Delta-E=       -0.007868737738 Rises=F Damp=F
 DIIS: error= 7.76D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.646364758219     IErMin= 2 ErrMin= 7.76D-04
 ErrMax= 7.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 8.73D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.76D-03
 Coeff-Com:  0.617D-01 0.938D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.612D-01 0.939D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=3.78D-04 MaxDP=9.16D-03 DE=-7.87D-03 OVMax= 6.64D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.01D-04    CP:  1.00D+00  1.05D+00
 E= -721.646274216322     Delta-E=        0.000090541897 Rises=F Damp=F
 DIIS: error= 1.10D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -721.646364758219     IErMin= 2 ErrMin= 7.76D-04
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-04 BMatP= 4.43D-04
 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01
 Coeff-Com: -0.138D-01 0.551D+00 0.463D+00
 Coeff-En:   0.000D+00 0.549D+00 0.451D+00
 Coeff:     -0.319D-02 0.550D+00 0.454D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=4.15D-03 DE= 9.05D-05 OVMax= 4.33D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.86D-05    CP:  1.00D+00  1.05D+00  6.34D-01
 E= -721.646740371620     Delta-E=       -0.000466155298 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.646740371620     IErMin= 4 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 4.43D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com: -0.101D-01 0.275D+00 0.262D+00 0.473D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.275D+00 0.261D+00 0.474D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=3.37D-05 MaxDP=1.22D-03 DE=-4.66D-04 OVMax= 1.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.00D+00  1.05D+00  6.37D-01  8.54D-01
 E= -721.646756982898     Delta-E=       -0.000016611278 Rises=F Damp=F
 DIIS: error= 4.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.646756982898     IErMin= 5 ErrMin= 4.96D-05
 ErrMax= 4.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-02 0.892D-01 0.896D-01 0.228D+00 0.597D+00
 Coeff:     -0.395D-02 0.892D-01 0.896D-01 0.228D+00 0.597D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=8.49D-06 MaxDP=3.20D-04 DE=-1.66D-05 OVMax= 5.83D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.10D-06    CP:  1.00D+00  1.05D+00  6.38D-01  8.63D-01  9.25D-01
 E= -721.646757523424     Delta-E=       -0.000000540526 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.646757523424     IErMin= 6 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-03 0.419D-02 0.729D-02 0.557D-01 0.426D+00 0.507D+00
 Coeff:     -0.600D-03 0.419D-02 0.729D-02 0.557D-01 0.426D+00 0.507D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=3.79D-06 MaxDP=1.35D-04 DE=-5.41D-07 OVMax= 2.73D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.00D+00  1.05D+00  6.41D-01  8.71D-01  9.53D-01
                    CP:  6.84D-01
 E= -721.646757907109     Delta-E=       -0.000000383685 Rises=F Damp=F
 DIIS: error= 6.07D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.646757907109     IErMin= 7 ErrMin= 6.07D-06
 ErrMax= 6.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 5.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-04-0.315D-02-0.147D-02 0.156D-01 0.197D+00 0.270D+00
 Coeff-Com:  0.523D+00
 Coeff:     -0.843D-04-0.315D-02-0.147D-02 0.156D-01 0.197D+00 0.270D+00
 Coeff:      0.523D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=5.16D-05 DE=-3.84D-07 OVMax= 4.73D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.00D+00  1.05D+00  6.41D-01  8.73D-01  9.64D-01
                    CP:  6.52D-01  7.50D-01
 E= -721.646757925014     Delta-E=       -0.000000017905 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.646757925014     IErMin= 8 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.178D-02-0.131D-02 0.183D-02 0.493D-01 0.710D-01
 Coeff-Com:  0.247D+00 0.634D+00
 Coeff:      0.171D-04-0.178D-02-0.131D-02 0.183D-02 0.493D-01 0.710D-01
 Coeff:      0.247D+00 0.634D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 8.41D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.00D+00  1.05D+00  6.42D-01  8.73D-01  9.63D-01
                    CP:  6.56D-01  7.58D-01  8.21D-01
 E= -721.646757926138     Delta-E=       -0.000000001124 Rises=F Damp=F
 DIIS: error= 4.24D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.646757926138     IErMin= 9 ErrMin= 4.24D-07
 ErrMax= 4.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04-0.581D-03-0.501D-03-0.699D-03 0.449D-02 0.659D-02
 Coeff-Com:  0.644D-01 0.286D+00 0.640D+00
 Coeff:      0.183D-04-0.581D-03-0.501D-03-0.699D-03 0.449D-02 0.659D-02
 Coeff:      0.644D-01 0.286D+00 0.640D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=4.73D-06 DE=-1.12D-09 OVMax= 2.53D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.64D-08    CP:  1.00D+00  1.05D+00  6.42D-01  8.73D-01  9.64D-01
                    CP:  6.59D-01  7.76D-01  8.35D-01  7.38D-01
 E= -721.646757926246     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 5.73D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.646757926246     IErMin=10 ErrMin= 5.73D-08
 ErrMax= 5.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-05-0.656D-04-0.660D-04-0.333D-03-0.133D-02-0.219D-02
 Coeff-Com:  0.594D-02 0.517D-01 0.202D+00 0.745D+00
 Coeff:      0.386D-05-0.656D-04-0.660D-04-0.333D-03-0.133D-02-0.219D-02
 Coeff:      0.594D-02 0.517D-01 0.202D+00 0.745D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=5.75D-07 DE=-1.08D-10 OVMax= 4.37D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  1.05D+00  6.42D-01  8.73D-01  9.64D-01
                    CP:  6.59D-01  7.76D-01  8.43D-01  7.57D-01  8.95D-01
 E= -721.646757926249     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.23D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.646757926249     IErMin=11 ErrMin= 2.23D-08
 ErrMax= 2.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 2.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.839D-06-0.158D-05-0.555D-05-0.113D-03-0.740D-03-0.120D-02
 Coeff-Com: -0.616D-03 0.710D-02 0.555D-01 0.317D+00 0.623D+00
 Coeff:      0.839D-06-0.158D-05-0.555D-05-0.113D-03-0.740D-03-0.120D-02
 Coeff:     -0.616D-03 0.710D-02 0.555D-01 0.317D+00 0.623D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=4.67D-09 MaxDP=2.06D-07 DE=-2.27D-12 OVMax= 1.13D-07

 SCF Done:  E(RB3LYP) =  -721.646757926     A.U. after   11 cycles
            NFock= 11  Conv=0.47D-08     -V/T= 2.0059
 KE= 7.173999328238D+02 PE=-2.452174191721D+03 EE= 6.378403344484D+02
 Leave Link  502 at Thu Aug 12 20:30:11 2021, MaxMem=  5368709120 cpu:             159.4 elap:              20.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.28583173D+02

 Leave Link  801 at Thu Aug 12 20:30:11 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 3.03D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 3.55D-01 1.18D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 4.41D-02 2.98D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 3.05D-03 7.90D-03.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 9.21D-05 1.87D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 1.73D-06 2.45D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 2.94D-08 2.20D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.78D-10 2.04D-06.
      9 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 1.56D-12 1.57D-07.
      1 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 7.68D-15 1.22D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 5.68D-14
 Solved reduced A of dimension    98 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.932406D+02
      2 -0.601619D+00  0.773913D+02
      3 -0.984738D+00  0.469592D+00  0.613044D+02
 Isotropic polarizability for W=    0.088559       77.31 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.924322D+02 -0.510023D+01  0.295631D+01
      2  -0.538223D+02  0.202184D-01 -0.402952D+00
      3  -0.386099D+02  0.508001D+01 -0.255336D+01
      4  -0.824237D+01  0.163002D+02 -0.341917D+01
      5   0.703654D+01 -0.483775D+01  0.663998D+02
      6  -0.143881D+01  0.292061D+01  0.301326D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.235242D+00 -0.315680D+01 -0.176510D+01
      2   0.446949D+01 -0.474183D+00  0.348148D+02
      3   0.671753D+01 -0.116593D+02  0.760639D+00
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.141858D+01  0.332357D+01  0.206675D+01
      2  -0.408023D+01 -0.198036D+01  0.105010D+03
      3  -0.314214D+01 -0.701225D+02  0.339894D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.211418D+00 -0.422756D+00 -0.137253D+01
      2  -0.422756D+00  0.285065D-02 -0.142798D+01
      3  -0.137253D+01 -0.142798D+01  0.730265D+00
 OR G Eigenvalues:    -1.9778     0.3154     2.1841  Iso=    -0.1739
 Eigenvectors:
   (1)   0.590204   0.551193   0.589784
   (2)   0.711410  -0.700437  -0.057311
   (3)  -0.381517  -0.453404   0.805525
 w=    0.088559 a.u., Optical Rotation Beta=     -0.1739 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =      -72.78 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 6.86D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.36D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 4.54D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 4.52D-02 4.29D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 5.27D-04 3.13D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 5.56D-06 2.97D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.93D-08 2.09D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 8.11D-11 9.22D-07.
     28 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.09D-13 2.70D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.33D-15
 Solved reduced A of dimension   208 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.07D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.07D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.71D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.932406D+02 -0.601619D+00 -0.984738D+00
      2  -0.601619D+00  0.773913D+02  0.469592D+00
      3  -0.984738D+00  0.469592D+00  0.613044D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.235242D+00 -0.315680D+01 -0.176510D+01
      2   0.446949D+01 -0.474183D+00  0.348148D+02
      3   0.671753D+01 -0.116593D+02  0.760639D+00
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.924322D+02 -0.510023D+01  0.295631D+01
      2  -0.538223D+02  0.202184D-01 -0.402952D+00
      3  -0.386099D+02  0.508001D+01 -0.255336D+01
      4  -0.824237D+01  0.163002D+02 -0.341917D+01
      5   0.703654D+01 -0.483775D+01  0.663998D+02
      6  -0.143881D+01  0.292061D+01  0.301326D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.982201D+01 -0.304916D+01  0.134377D+01 -0.371914D+01  0.868711D+00
      2  -0.304916D+01  0.200305D-01 -0.621480D+00  0.868711D+00  0.291460D+01
      3   0.134377D+01 -0.621480D+00 -0.863725D+00  0.868874D+00  0.944842D+00
                 6             7             8             9            10 
      1   0.868874D+00  0.206661D+01  0.603878D+00  0.217892D+01  0.103425D+02
      2   0.944842D+00  0.603878D+00  0.226303D+01  0.116595D+01  0.557384D+01
      3  -0.361214D+00  0.217892D+01  0.116595D+01 -0.605040D+01 -0.286042D+01
                11            12            13            14            15 
      1   0.557384D+01 -0.286042D+01  0.876211D+01  0.700882D-01  0.943428D+00
      2  -0.525280D+00  0.113089D+01  0.700882D-01  0.587441D+01 -0.281393D+01
      3   0.113089D+01  0.158506D+01  0.943428D+00 -0.281393D+01  0.188426D+01
                16            17            18            19            20 
      1  -0.452318D+01  0.800155D+00  0.308250D+01  0.401230D+01  0.269582D+01
      2   0.800155D+00 -0.327710D+01  0.849991D+00  0.269582D+01 -0.127928D+01
      3   0.308250D+01  0.849991D+00 -0.104594D+01 -0.433543D+00  0.443043D+00
                21            22            23            24            25 
      1  -0.433543D+00  0.362749D+01  0.489052D+00  0.552283D-01 -0.113635D+01
      2   0.443043D+00  0.489052D+00 -0.273956D+01 -0.523315D+00  0.963052D+00
      3  -0.682330D+00  0.552283D-01 -0.523315D+00  0.629594D+00 -0.374129D+00
                26            27            28            29            30 
      1   0.963052D+00 -0.374129D+00 -0.120366D+01 -0.202593D+01  0.632132D+00
      2  -0.104267D+01 -0.465978D-01 -0.202593D+01 -0.197356D+01  0.128113D+00
      3  -0.465978D-01  0.607156D+01  0.632132D+00  0.128113D+00 -0.189175D+01
                31            32            33            34            35 
      1  -0.146005D+01 -0.229472D+01  0.311707D+00  0.973287D+00  0.323436D+00
      2  -0.229472D+01  0.347736D+01  0.858019D+00  0.323436D+00  0.101382D+01
      3   0.311707D+00  0.858019D+00 -0.113173D+01 -0.210533D+01 -0.112453D+01
                36            37            38            39            40 
      1  -0.210533D+01 -0.308072D+01 -0.240531D+01 -0.693445D-01 -0.137465D+01
      2  -0.112453D+01 -0.240531D+01  0.158143D+01  0.102304D+00  0.320030D+01
      3  -0.294081D+01 -0.693445D-01  0.102304D+00 -0.347241D+00  0.272143D+00
                41            42            43            44            45 
      1   0.320030D+01  0.272143D+00  0.123993D+01  0.328569D+00 -0.266943D+00
      2   0.640719D+01  0.171329D+00  0.328569D+00  0.649107D+00  0.291894D+00
      3   0.171329D+00  0.531571D+00 -0.266943D+00  0.291894D+00 -0.358484D+00
                46            47            48            49            50 
      1  -0.227910D+01 -0.318624D+01 -0.184510D+00 -0.499216D+01 -0.342117D+01
      2  -0.318624D+01 -0.273763D+01 -0.188600D+00 -0.342117D+01 -0.130143D+02
      3  -0.184510D+00 -0.188600D+00 -0.245103D+00 -0.241443D+00 -0.340588D+00
                51            52            53            54            55 
      1  -0.241443D+00 -0.579849D+00 -0.125964D+00 -0.118514D+01 -0.840224D+01
      2  -0.340588D+00 -0.125964D+00 -0.204474D+00 -0.311801D+01  0.207273D+01
      3  -0.246152D+01 -0.118514D+01 -0.311801D+01 -0.218097D+00  0.529935D+00
                56            57            58            59            60 
      1   0.207273D+01  0.529935D+00 -0.193407D+01 -0.430252D+01 -0.510062D-01
      2  -0.268344D+01 -0.194165D+00 -0.430252D+01 -0.109375D+01  0.701761D-01
      3  -0.194165D+00 -0.817865D+00 -0.510062D-01  0.701761D-01  0.438879D+00
                61            62            63            64            65 
      1   0.881078D+00 -0.284082D+00 -0.190821D+01  0.781246D+00 -0.586392D+00
      2  -0.284082D+00  0.469570D-02  0.118862D+01 -0.586392D+00  0.329631D+00
      3  -0.190821D+01  0.118862D+01  0.764687D+00 -0.789212D+00 -0.106314D+00
                66            67            68            69            70 
      1  -0.789212D+00 -0.989379D+00  0.118042D+00  0.721369D-01 -0.231713D+01
      2  -0.106314D+00  0.118042D+00  0.490779D+00 -0.985232D+00 -0.134706D+00
      3   0.712252D+00  0.721369D-01 -0.985232D+00 -0.331636D+00 -0.107795D+00
                71            72            73            74            75 
      1  -0.134706D+00 -0.107795D+00 -0.169124D+00  0.118530D+00  0.965438D+00
      2  -0.139747D+01  0.135847D+00  0.118530D+00 -0.912830D-01  0.223467D+00
      3   0.135847D+00 -0.765280D+01  0.965438D+00  0.223467D+00 -0.601976D+00
                76            77            78            79            80 
      1   0.916305D+00 -0.442903D+00 -0.569024D-02  0.332258D+01  0.247461D+00
      2  -0.442903D+00 -0.646976D+00  0.940050D+00  0.247461D+00  0.108266D+01
      3  -0.569024D-02  0.940050D+00  0.185796D+00 -0.194000D+01 -0.151329D+01
                81            82            83            84            85 
      1  -0.194000D+01 -0.466839D+00 -0.416684D+00 -0.410462D+00 -0.231364D+01
      2  -0.151329D+01 -0.416684D+00 -0.416941D-01  0.115132D+00 -0.960194D+00
      3   0.746524D+01 -0.410462D+00  0.115132D+00  0.110121D+00 -0.631249D-01
                86            87            88            89            90 
      1  -0.960194D+00 -0.631249D-01 -0.171653D+01 -0.272481D+00 -0.398521D+00
      2  -0.717555D+01 -0.413595D+00 -0.272481D+00 -0.150078D+01 -0.112189D+01
      3  -0.413595D+00 -0.840018D+00 -0.398521D+00 -0.112189D+01 -0.823862D-01
                91            92            93            94            95 
      1   0.189337D+01  0.206227D+01 -0.100861D+00  0.559358D+01  0.696182D-02
      2   0.206227D+01  0.582530D+00  0.948809D-01  0.696182D-02  0.499920D+01
      3  -0.100861D+00  0.948809D-01 -0.376228D+00 -0.174246D+00  0.263674D+00
                96            97            98            99           100 
      1  -0.174246D+00 -0.109953D+00 -0.850765D-01 -0.727958D+00  0.193430D+01
      2   0.263674D+00 -0.850765D-01  0.752603D-01  0.618545D+00  0.192793D+01
      3   0.919703D+00 -0.727958D+00  0.618545D+00  0.145721D+00 -0.837788D+00
               101           102           103           104           105 
      1   0.192793D+01 -0.837788D+00  0.246772D+01  0.197826D+01 -0.778291D+00
      2   0.289990D+01 -0.919835D+00  0.197826D+01  0.416348D+01 -0.117587D+01
      3  -0.919835D+00  0.101644D+01 -0.778291D+00 -0.117587D+01  0.139937D+01
               106           107           108           109           110 
      1  -0.224864D+01 -0.111959D+01  0.109604D+01  0.183136D+00  0.655045D+00
      2  -0.111959D+01 -0.252821D+01  0.172547D+01  0.655045D+00  0.882348D+00
      3   0.109604D+01  0.172547D+01 -0.184586D+01  0.717799D+00  0.714465D+00
               111           112           113           114           115 
      1   0.717799D+00  0.624951D+00  0.372273D+00  0.382962D+00  0.194150D+01
      2   0.714465D+00  0.372273D+00  0.141659D+01  0.843909D+00  0.351728D+00
      3   0.114179D+01  0.382962D+00  0.843909D+00  0.868837D+00  0.136633D+01
               116           117           118           119           120 
      1   0.351728D+00  0.136633D+01  0.627680D+01 -0.343646D+01  0.149707D+01
      2   0.232620D+01  0.186884D+01 -0.343646D+01  0.303631D+01 -0.921899D+00
      3   0.186884D+01  0.524773D+01  0.149707D+01 -0.921899D+00  0.126056D+01
               121           122           123           124           125 
      1  -0.520907D+01  0.431782D+01 -0.159268D+01  0.220664D+01 -0.159638D+01
      2   0.431782D+01 -0.507342D+01  0.216053D+01 -0.159638D+01  0.253593D+01
      3  -0.159268D+01  0.216053D+01 -0.173188D+01  0.129023D+01 -0.920834D+00
               126 
      1   0.129023D+01
      2  -0.920834D+00
      3   0.499831D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.104408D+01 -0.134804D+01  0.604777D+00  0.406443D+00  0.549025D+01
      2   0.613483D+01 -0.157773D+01 -0.313768D+01  0.189768D+01 -0.784163D+00
      3   0.579919D+01  0.412899D+01  0.122482D+01  0.124528D+02 -0.319632D+01
                 6             7             8             9            10 
      1  -0.306316D+01  0.537439D+01  0.404313D+01 -0.479079D+01  0.181578D+00
      2  -0.143954D+01 -0.848797D+01 -0.579507D+00 -0.197536D+01 -0.123533D+02
      3  -0.301397D+01 -0.246544D+01 -0.304814D+01 -0.362516D+01 -0.204413D+02
                11            12            13            14            15 
      1   0.170253D+01  0.384958D+00  0.137477D+01  0.954987D+00 -0.586689D+01
      2   0.256701D+01  0.817242D+01  0.771651D+00 -0.804750D+01  0.662899D+01
      3  -0.188283D+01 -0.129781D+01  0.191932D+02 -0.205245D+02  0.761209D+01
                16            17            18            19            20 
      1  -0.511097D+00  0.101758D+02 -0.170419D+01 -0.202542D+01  0.763189D+00
      2  -0.106136D+02  0.335033D+01 -0.137695D+01  0.297543D+00 -0.991919D+00
      3  -0.112034D-01  0.968012D+01 -0.324272D+01  0.204940D+01 -0.572755D+01
                21            22            23            24            25 
      1  -0.814807D+00  0.403550D+00  0.466215D+00 -0.623875D+00 -0.231545D+01
      2   0.284249D+01  0.173990D+01 -0.118503D+01  0.364537D+01 -0.284437D+01
      3   0.633038D+00 -0.303282D+01 -0.226399D+01  0.124818D+00 -0.116147D+00
                26            27            28            29            30 
      1   0.437147D+01 -0.290459D+00 -0.150635D+01 -0.142860D+01  0.590049D+01
      2  -0.103637D+00 -0.423742D+01 -0.160630D-01  0.132355D+01  0.575252D+01
      3   0.238332D+01  0.510587D+00 -0.257825D+01 -0.141761D+02  0.982418D+00
                31            32            33            34            35 
      1  -0.288462D+01 -0.429501D+01 -0.195619D+01  0.571362D+01  0.749485D+01
      2   0.877898D-01  0.192037D+00 -0.132783D+01 -0.208812D+01 -0.306752D-01
      3  -0.257141D-01 -0.128502D+00  0.189111D+01  0.264436D+01  0.220947D+01
                36            37            38            39            40 
      1   0.545263D+01  0.117451D+01  0.724909D+00  0.327657D+00  0.174632D+01
      2   0.255581D+01 -0.295831D+01 -0.121810D+00 -0.665051D+01  0.585131D+00
      3  -0.678215D+01 -0.828131D+01  0.213889D+01 -0.482044D-01 -0.504020D+00
                41            42            43            44            45 
      1  -0.643864D+00  0.963802D+01 -0.153965D+00  0.935277D+01  0.811927D+00
      2   0.154407D+01 -0.248347D+01 -0.191541D+02 -0.159147D+01  0.351175D+01
      3   0.134843D+02 -0.113750D+01  0.787827D+00 -0.199086D+01  0.103365D+01
                46            47            48            49            50 
      1   0.239608D-01  0.159531D+00 -0.305779D+01  0.633677D-01  0.131595D+01
      2   0.127070D+00  0.523678D+00  0.594497D+01 -0.257040D+01 -0.644881D+00
      3  -0.124612D+01 -0.711750D+01 -0.473940D+00  0.112458D+02 -0.238260D+02
                51            52            53            54            55 
      1  -0.114390D+02 -0.572261D+00  0.919183D+00 -0.139879D+00 -0.104784D+01
      2   0.572490D+01  0.308941D+01  0.584970D+01 -0.222294D+00 -0.129774D+00
      3   0.119148D+00 -0.122354D+01  0.220906D-01 -0.582874D+01 -0.503043D+01
                56            57            58            59            60 
      1  -0.956454D+00  0.280825D+01 -0.439253D+00 -0.844992D+00 -0.382915D+01
      2   0.916870D+00  0.954079D+01  0.187540D+01 -0.583910D-01 -0.137818D+01
      3  -0.179394D+02 -0.570025D+00 -0.137623D+02 -0.110080D+02  0.767051D-01
                61            62            63            64            65 
      1   0.783110D+00  0.214161D+01 -0.514089D+00  0.414781D+00 -0.792478D+00
      2   0.674132D+01 -0.163894D+01 -0.291738D+01  0.273602D+01 -0.445512D+00
      3   0.201207D+00  0.161785D+01  0.240247D+01  0.129158D+00 -0.133872D+00
                66            67            68            69            70 
      1   0.702662D-01 -0.302584D+00 -0.521246D+00 -0.204613D+00  0.445853D+00
      2   0.118305D+00 -0.638348D+00  0.766835D+00 -0.356734D+00 -0.378914D+01
      3  -0.326734D+00  0.194778D+01 -0.219674D-02 -0.117061D+00  0.230946D+00
                71            72            73            74            75 
      1   0.253952D+01  0.102570D+01  0.114781D+01 -0.992212D+00 -0.119665D+01
      2   0.720506D-01  0.241632D+01  0.183542D+01  0.674040D+00  0.254609D+01
      3  -0.667428D+00  0.418303D+00  0.135237D+01 -0.186432D+01 -0.145369D+01
                76            77            78            79            80 
      1  -0.775296D+00  0.997668D-02 -0.890438D-01 -0.242106D+01  0.133211D+01
      2   0.684570D-01  0.115834D+01  0.451346D+00 -0.386058D+01 -0.423122D+00
      3  -0.248011D+00  0.263256D+00 -0.505637D+00 -0.393984D+01 -0.477927D+00
                81            82            83            84            85 
      1   0.629208D+01 -0.113859D+01 -0.352316D+00 -0.870389D+00 -0.809744D+00
      2   0.367940D+01  0.809444D-01  0.813907D+00  0.192805D+01  0.113315D+01
      3   0.352417D+01  0.258498D+01 -0.457750D+00 -0.216063D+00  0.541383D+01
                86            87            88            89            90 
      1  -0.369391D+01 -0.269119D+01 -0.927806D+00 -0.117306D+01 -0.757226D-01
      2   0.148721D+01 -0.472963D+00 -0.704348D+00 -0.342767D+00 -0.778349D+00
      3   0.632701D+01  0.995957D+00  0.242397D+01  0.177808D+01  0.153143D+01
                91            92            93            94            95 
      1   0.716428D+00  0.747201D+00  0.777609D+00  0.568539D+00  0.106653D+01
      2  -0.889086D+00 -0.846135D+00 -0.161855D+01 -0.727657D+00 -0.116867D+01
      3   0.881723D+01  0.106594D+02  0.186332D+00  0.141051D+02  0.191496D+02
                96            97            98            99           100 
      1  -0.118410D+01  0.108362D+01  0.101180D+01  0.128727D+00  0.225515D+01
      2  -0.263713D+01 -0.184174D+01 -0.194531D+01 -0.891320D-01  0.162207D+01
      3   0.759107D+00 -0.348070D+00 -0.325929D+00  0.311913D-01  0.681471D+01
               101           102           103           104           105 
      1   0.198009D+01 -0.339401D+01  0.219639D+01  0.268128D+01 -0.322655D+01
      2  -0.251856D+00 -0.153921D+00  0.355313D+00  0.715298D+00  0.562718D+00
      3   0.396704D+01 -0.228863D+01  0.783863D+01  0.455549D+01 -0.275747D+01
               106           107           108           109           110 
      1  -0.329001D+01 -0.242529D+01  0.364975D+01 -0.151361D+01 -0.574193D+00
      2  -0.222321D+01  0.152672D+00 -0.266353D+00 -0.199315D+01  0.375479D+00
      3  -0.660630D+01 -0.360703D+01  0.346058D+01  0.229476D+01  0.780021D+00
               111           112           113           114           115 
      1  -0.328220D+01 -0.413711D+00 -0.179596D+01 -0.215418D+01 -0.388520D+01
      2  -0.596450D+00 -0.829393D-02 -0.439137D+00  0.368784D+00 -0.316132D+01
      3   0.127110D+01  0.221763D+01  0.543107D+00  0.987737D+00  0.471339D+01
               116           117           118           119           120 
      1  -0.200256D+01 -0.108724D+02  0.273517D+00  0.366836D+00  0.174184D+01
      2  -0.351025D+00 -0.211015D+01  0.501343D+01 -0.272471D+01  0.596342D+01
      3   0.130074D+01  0.461806D+01  0.803670D+01 -0.110709D+02  0.214267D+01
               121           122           123           124           125 
      1  -0.641871D+00 -0.425050D+00 -0.396203D+01  0.375174D+00  0.914672D+00
      2  -0.456976D+01  0.646397D+01 -0.728627D+01  0.231793D+01 -0.211728D+01
      3  -0.102220D+02  0.163256D+02 -0.552773D+01  0.370884D+01 -0.887434D+01
               126 
      1   0.126141D+01
      2   0.230282D+01
      3   0.194832D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.460619D+02 -0.598219D+01  0.258575D+01 -0.109137D+02  0.973597D+01
      2   0.259117D+02  0.321270D+01 -0.319234D+01  0.630559D+01 -0.129905D+02
      3   0.201502D+02  0.276949D+01  0.606588D+00  0.460814D+01  0.325455D+01
      4  -0.627939D+01 -0.732595D+01 -0.245466D+01  0.681732D+01  0.220158D+01
      5   0.827934D+01 -0.198741D+01 -0.118568D+02  0.540038D+01  0.994455D+00
      6  -0.274733D+01  0.222969D+01 -0.149499D+01  0.134561D+01 -0.420102D+01
                 6             7             8             9            10 
      1   0.695632D+01  0.547732D+01  0.628396D+01  0.168972D+02  0.685149D+02
      2  -0.611440D+01 -0.727245D+01 -0.607213D+01 -0.275141D+01 -0.405090D+02
      3  -0.841929D+00  0.179513D+01 -0.211823D+00 -0.141458D+02 -0.280059D+02
      4   0.689763D+00  0.389760D+01  0.551873D+01  0.154511D+01  0.300777D+02
      5  -0.452164D+01  0.899416D+01  0.228788D+01 -0.407074D+01 -0.185121D+02
      6   0.274328D+01 -0.316461D+01  0.159857D+01  0.576962D+01  0.430467D+01
                11            12            13            14            15 
      1   0.277202D+02 -0.160352D+02  0.386223D+02 -0.114999D+02  0.317945D+00
      2  -0.140184D+02  0.604745D+01 -0.200528D+02  0.136423D+02  0.318849D+01
      3  -0.137018D+02  0.998773D+01 -0.185696D+02 -0.214241D+01 -0.350644D+01
      4   0.746957D+01  0.839626D+01  0.996444D+01  0.303576D+02 -0.163208D+02
      5   0.749039D+01  0.236987D+02  0.694594D+01 -0.157205D+02  0.110643D+02
      6  -0.209871D+01  0.617328D+00 -0.441059D+01  0.848124D+01  0.153961D+02
                16            17            18            19            20 
      1  -0.197914D+02 -0.391086D+00 -0.323895D+01  0.904180D+00 -0.205555D+01
      2   0.806158D+01 -0.123179D-02 -0.182029D+02  0.217450D+01  0.151537D+01
      3   0.117299D+02  0.392317D+00  0.214419D+02 -0.307868D+01  0.540177D+00
      4   0.850787D+01 -0.183564D+02  0.500175D+01 -0.435988D+01  0.485971D+01
      5   0.293761D+02  0.602225D+01 -0.339145D+01  0.741574D+00  0.514521D+00
      6   0.500252D+00  0.123373D+02  0.616153D+01  0.576686D+00 -0.166945D+01
                21            22            23            24            25 
      1  -0.164281D+01  0.626653D+01  0.468008D+01  0.879230D+00 -0.610171D+01
      2  -0.426912D+00 -0.281794D+01 -0.692949D+01 -0.534755D-01  0.273885D+01
      3   0.206972D+01 -0.344858D+01  0.224941D+01 -0.825755D+00  0.336286D+01
      4   0.284491D+00 -0.766948D+01  0.695740D+01  0.772509D+00 -0.163541D+01
      5   0.134896D+01  0.553494D+00  0.116941D+01  0.429356D+01 -0.970359D+00
      6  -0.339974D-01 -0.166019D+01 -0.101194D+00 -0.312952D+01  0.389678D+00
                26            27            28            29            30 
      1  -0.321160D+00  0.752773D+01  0.178387D+02  0.677782D+01  0.783964D+00
      2  -0.259321D+01  0.876663D+01 -0.140242D+02 -0.106152D+02  0.278320D+01
      3   0.291437D+01 -0.162944D+02 -0.381455D+01  0.383736D+01 -0.356717D+01
      4  -0.163182D+01  0.412302D+00 -0.411236D+01 -0.247350D+01  0.168557D+01
      5  -0.592042D+00 -0.220563D+01  0.386165D+00  0.103961D+01  0.465739D+01
      6   0.103366D+01  0.132822D+01  0.320238D+01  0.294011D+01 -0.106380D+02
                31            32            33            34            35 
      1   0.224991D+01 -0.132964D+02 -0.269296D+01 -0.189956D+01 -0.140686D+01
      2  -0.769701D+01  0.213259D+02  0.496218D+01  0.437244D+01  0.570889D+01
      3   0.544710D+01 -0.802946D+01 -0.226922D+01 -0.247288D+01 -0.430203D+01
      4   0.253499D+01 -0.116577D+02  0.560696D+00  0.253423D+01  0.170458D+01
      5   0.657563D+00 -0.346041D+00 -0.292591D+01  0.349116D+01 -0.263069D+01
      6   0.282837D+01  0.645139D+01  0.671527D+00 -0.105841D+02 -0.407778D+01
                36            37            38            39            40 
      1   0.505679D+01 -0.697357D+01  0.134219D+02  0.712925D+00 -0.214478D+01
      2  -0.382432D+01  0.193772D+01 -0.120098D+02 -0.263228D+01 -0.365045D+01
      3  -0.123247D+01  0.503585D+01 -0.141211D+01  0.191936D+01  0.579523D+01
      4  -0.794309D+01  0.842992D+01 -0.161767D+02 -0.191988D+01 -0.265345D+02
      5   0.877739D-01 -0.449563D+00 -0.258365D+01 -0.961678D+01 -0.402654D+01
      6  -0.864509D+01 -0.630641D+00 -0.397668D+00  0.141487D+01 -0.101172D+01
                41            42            43            44            45 
      1   0.494854D+01  0.812904D+00  0.573601D+01 -0.284764D+01 -0.500611D+01
      2  -0.172440D+02  0.923098D+00 -0.471618D+01  0.112162D+01 -0.593027D+01
      3   0.122955D+02 -0.173600D+01 -0.101983D+01  0.172602D+01  0.109364D+02
      4  -0.297781D+02 -0.788432D+00 -0.262481D+01  0.184250D+01 -0.218152D+01
      5  -0.153868D+01 -0.331959D+01  0.246807D+01 -0.184867D+01  0.406588D+01
      6  -0.254766D+01 -0.137030D+02 -0.194918D+00  0.364437D+01 -0.835017D+00
                46            47            48            49            50 
      1   0.130219D+02  0.654836D+01  0.116945D+00  0.118580D+02 -0.216164D+02
      2  -0.253357D+01  0.252620D+01  0.278329D+00  0.222027D+01  0.425105D+02
      3  -0.104883D+02 -0.907456D+01 -0.395275D+00 -0.140783D+02 -0.208941D+02
      4   0.206170D+02  0.252062D+02  0.172652D+01  0.302665D+02  0.577294D+02
      5   0.177242D+01  0.203805D+01  0.962979D+01  0.219116D+01  0.279071D+01
      6   0.955513D+00  0.858311D+00  0.405087D+01  0.169862D+01  0.257056D+01
                51            52            53            54            55 
      1  -0.179127D+01 -0.717972D+00 -0.513504D+00 -0.358594D+01  0.556906D+02
      2   0.411806D+00  0.911576D+00 -0.210937D+00  0.256750D+01 -0.332156D+02
      3   0.137947D+01 -0.193604D+00  0.724441D+00  0.101844D+01 -0.224750D+02
      4   0.209833D+01  0.856060D+00  0.448891D+00  0.135915D+02 -0.226799D+02
      5   0.116518D+02  0.102808D+02  0.137326D+02  0.127649D+01 -0.306371D+01
      6   0.173601D+02  0.452815D+01  0.138456D+02  0.131764D+01  0.635468D+00
                56            57            58            59            60 
      1  -0.968341D+01 -0.135082D+01  0.718094D+01  0.134449D+02 -0.710864D+00
      2   0.266346D+01  0.206355D+01 -0.776318D+01 -0.548632D+01 -0.153404D-01
      3   0.701995D+01 -0.712727D+00  0.582241D+00 -0.795859D+01  0.726205D+00
      4   0.223446D+02  0.195608D+01  0.210570D+02 -0.323081D+01 -0.127014D+01
      5   0.158184D+01  0.177149D+02 -0.248314D+00 -0.146574D+01 -0.418574D+01
      6  -0.343913D+00 -0.479855D+01 -0.829225D+00  0.745309D+00  0.759950D+01
                61            62            63            64            65 
      1  -0.252770D+01  0.122055D+01  0.674772D+01  0.128476D+01  0.127282D+00
      2   0.248458D+01 -0.369066D+00 -0.866152D+01 -0.385937D+01 -0.895268D-01
      3   0.431220D-01 -0.851483D+00  0.191381D+01  0.257461D+01 -0.377554D-01
      4   0.186569D+01 -0.181793D+01 -0.626719D+01 -0.284881D+00  0.258032D+00
      5   0.163470D+02 -0.691918D+01 -0.574364D+01 -0.170256D+00 -0.359779D+00
      6  -0.228009D+01  0.529173D+01  0.110730D+01 -0.448971D+00  0.371410D+00
                66            67            68            69            70 
      1   0.119991D+01  0.541640D+00 -0.456751D+01 -0.292504D+00  0.963435D+00
      2   0.584625D+00  0.383408D+00  0.755445D+00 -0.933257D+00  0.106628D+01
      3  -0.178453D+01 -0.925048D+00  0.381206D+01  0.122576D+01 -0.202972D+01
      4  -0.559400D+00  0.213265D+01 -0.818602D+00  0.302503D+00  0.129831D+01
      5   0.398925D+01  0.120765D+00  0.967169D-01 -0.383114D+00  0.355766D+01
      6   0.391063D+00  0.387152D+00  0.454531D+00  0.638050D+01  0.888203D-01
                71            72            73            74            75 
      1   0.174928D+01 -0.187027D+02  0.209141D+01 -0.371905D+00  0.362700D+01
      2  -0.932183D+00 -0.126935D+02 -0.446004D+01 -0.462772D-01  0.938978D+00
      3  -0.817093D+00  0.313963D+02  0.236863D+01  0.418182D+00 -0.456598D+01
      4   0.927317D+00 -0.400306D+00  0.264422D+00  0.257837D+01 -0.796558D+00
      5   0.660113D-01  0.127049D+01 -0.236362D+01 -0.503180D-01  0.777801D+01
      6   0.370483D+01 -0.269687D+01 -0.733245D+00 -0.117367D+01  0.132632D+01
                76            77            78            79            80 
      1   0.235193D+01 -0.514278D+01  0.209315D+01  0.125128D+02  0.582271D+01
      2  -0.698843D+00  0.241872D+01 -0.157846D+01 -0.180245D+01 -0.126212D+01
      3  -0.165309D+01  0.272405D+01 -0.514697D+00 -0.107103D+02 -0.456060D+01
      4   0.199985D+00 -0.731586D-01  0.865745D+00 -0.189578D+01  0.363651D+00
      5  -0.449637D+00  0.867305D+00  0.631572D+00  0.143302D+01 -0.221865D+01
      6  -0.112755D+01 -0.234996D+01  0.482720D+01  0.286077D+01  0.555634D+01
                81            82            83            84            85 
      1  -0.259096D+02  0.243159D+01 -0.113203D+01 -0.104977D+00 -0.865075D+01
      2  -0.607096D+01  0.116799D+01  0.194574D+01  0.811088D+00  0.796969D+01
      3   0.319806D+02 -0.359958D+01 -0.813704D+00 -0.706111D+00  0.681065D+00
      4  -0.805239D+00  0.198263D+01  0.522864D+01  0.121618D+01  0.232704D+01
      5   0.422024D+01  0.512172D+00  0.766273D+00  0.243080D+01 -0.402697D+00
      6  -0.118411D+02  0.133262D+01  0.133780D+00  0.110284D+00  0.193810D-01
                86            87            88            89            90 
      1  -0.205462D+02 -0.533028D+00 -0.419721D+01 -0.411014D+01 -0.491998D+01
      2   0.293629D+02  0.230485D+01  0.372215D+01  0.541756D+01  0.331292D+01
      3  -0.881667D+01 -0.177182D+01  0.475059D+00 -0.130742D+01  0.160706D+01
      4  -0.727760D+01  0.225428D+00  0.544395D+00 -0.230264D+01 -0.105371D+01
      5   0.106833D+00 -0.824892D+00  0.453299D+00 -0.130430D+01 -0.927987D+00
      6   0.644179D+00  0.372931D+01  0.110082D+01  0.525638D+01  0.116341D+01
                91            92            93            94            95 
      1  -0.143927D+02 -0.468418D+01  0.118107D+00 -0.185569D+02 -0.685842D+01
      2   0.116482D+02  0.160870D+01 -0.896072D-01  0.962511D+01  0.108590D+02
      3   0.274445D+01  0.307548D+01 -0.284998D-01  0.893179D+01 -0.400059D+01
      4  -0.345321D+01 -0.117910D+01 -0.396809D+00  0.839878D+01 -0.210357D+02
      5   0.912556D+00  0.123103D+00 -0.211880D+01  0.159586D+01 -0.448966D+00
      6  -0.123190D+00 -0.140063D+00 -0.145571D+01 -0.300747D+00  0.763257D+00
                96            97            98            99           100 
      1   0.248977D+00  0.631000D+00 -0.807591D-01 -0.666553D+00 -0.297018D+01
      2  -0.114740D+00 -0.318312D+00 -0.124970D-01  0.358597D-01  0.637987D+01
      3  -0.134237D+00 -0.312688D+00  0.932561D-01  0.630693D+00 -0.340969D+01
      4  -0.105661D+01  0.252596D-01 -0.286056D+00 -0.311087D+01  0.628670D+01
      5  -0.468175D+01  0.347486D+01 -0.278533D+01 -0.401645D+00 -0.201108D+01
      6   0.199260D+01 -0.200094D+01  0.285197D+01  0.221927D+00 -0.527018D+01
               101           102           103           104           105 
      1  -0.779861D+01  0.187502D+01 -0.516555D+01 -0.119252D+02  0.383833D+01
      2   0.121416D+02 -0.355704D+01  0.840053D+01  0.186076D+02 -0.622451D+01
      3  -0.434296D+01  0.168202D+01 -0.323497D+01 -0.668242D+01  0.238618D+01
      4   0.894847D+01 -0.371167D+01  0.836888D+01  0.759838D+01 -0.303033D+01
      5  -0.213523D+01  0.193022D+01 -0.482818D+00 -0.150127D+01  0.155700D+01
      6  -0.577577D+01  0.605674D+01 -0.477534D+01 -0.853863D+01  0.680855D+01
               106           107           108           109           110 
      1   0.280862D+01  0.756187D+01 -0.668563D+01 -0.159274D+01 -0.367433D+01
      2  -0.400111D+01 -0.898381D+01  0.504778D+01  0.112163D+01  0.402137D+01
      3   0.119249D+01  0.142195D+01  0.163785D+01  0.471111D+00 -0.347040D+00
      4  -0.492801D+01 -0.412180D+01  0.450631D+01  0.105085D+01  0.353643D+01
      5   0.207975D+01  0.199203D+01 -0.219986D+01  0.130359D+01  0.126478D+01
      6   0.611992D+01  0.105029D+02 -0.856252D+01  0.270822D+01  0.321288D+01
               111           112           113           114           115 
      1  -0.238225D+01 -0.637567D+00 -0.422353D+01 -0.255743D+01 -0.150271D+01
      2   0.102989D+01  0.107526D+01  0.477136D+01  0.318904D+01 -0.440714D+00
      3   0.135237D+01 -0.437696D+00 -0.547832D+00 -0.631614D+00  0.194342D+01
      4   0.252675D+01  0.351992D+01  0.249922D+01  0.180139D+01  0.427904D+01
      5   0.189053D+01  0.219830D+00  0.106281D+01  0.152784D+01  0.221071D+01
      6   0.597023D+01  0.220429D+01  0.397408D+01  0.598485D+01  0.584975D+01
               116           117           118           119           120 
      1  -0.687438D+01 -0.106625D+02  0.345338D+02 -0.200156D+02  0.918345D+01
      2   0.514888D+01 -0.375875D+00 -0.139002D+02  0.754520D+01 -0.398243D+01
      3   0.172550D+01  0.110384D+02 -0.206335D+02  0.124704D+02 -0.520101D+01
      4   0.213176D+01  0.403614D+01 -0.281413D+02  0.241165D+02 -0.748329D+01
      5   0.106134D+01  0.209412D+01  0.116778D+02 -0.723259D+01  0.982816D+01
      6   0.929966D+01  0.195725D+02 -0.376200D+01  0.185307D+01 -0.151643D+01
               121           122           123           124           125 
      1  -0.226009D+02  0.152727D+02 -0.688187D+01  0.926561D+01 -0.640590D+01
      2   0.589818D+01  0.158498D+01  0.680828D+00 -0.414976D+01  0.272718D+01
      3   0.167027D+02 -0.168577D+02  0.620104D+01 -0.511585D+01  0.367872D+01
      4   0.318570D+02 -0.340736D+02  0.141652D+02 -0.127244D+02  0.155792D+02
      5  -0.120750D+02  0.139329D+02 -0.988343D+01  0.100443D+02 -0.746489D+01
      6   0.464720D+01 -0.587648D+01  0.464337D+01 -0.381515D+01  0.654577D+01
               126 
      1   0.227907D+01
      2  -0.208942D+01
      3  -0.189644D+00
      4  -0.733120D+01
      5   0.494122D+01
      6  -0.359196D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:33:23 2021, MaxMem=  5368709120 cpu:            1528.1 elap:             191.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.87141 -19.18829 -19.13491 -14.36414 -10.32586
 Alpha  occ. eigenvalues --  -10.26254 -10.23967  -7.96114  -5.93059  -5.92713
 Alpha  occ. eigenvalues --   -5.92043  -1.10316  -1.02210  -0.93027  -0.80968
 Alpha  occ. eigenvalues --   -0.73260  -0.64375  -0.60938  -0.56709  -0.52882
 Alpha  occ. eigenvalues --   -0.49967  -0.46897  -0.45536  -0.44931  -0.43624
 Alpha  occ. eigenvalues --   -0.39931  -0.38445  -0.35376  -0.33080  -0.32175
 Alpha  occ. eigenvalues --   -0.27841  -0.26128
 Alpha virt. eigenvalues --   -0.02685  -0.00686   0.00657   0.01364   0.02430
 Alpha virt. eigenvalues --    0.03359   0.04903   0.06553   0.07331   0.08119
 Alpha virt. eigenvalues --    0.08778   0.09093   0.10208   0.11681   0.12256
 Alpha virt. eigenvalues --    0.13173   0.13537   0.14125   0.14921   0.15500
 Alpha virt. eigenvalues --    0.17315   0.18062   0.18543   0.19420   0.19771
 Alpha virt. eigenvalues --    0.20961   0.21977   0.23541   0.24857   0.25130
 Alpha virt. eigenvalues --    0.25246   0.26922   0.28259   0.29752   0.29867
 Alpha virt. eigenvalues --    0.30876   0.30931   0.31685   0.33504   0.33982
 Alpha virt. eigenvalues --    0.34199   0.35340   0.35488   0.35828   0.36713
 Alpha virt. eigenvalues --    0.37213   0.38714   0.39143   0.39594   0.40732
 Alpha virt. eigenvalues --    0.42123   0.42647   0.43039   0.43974   0.45075
 Alpha virt. eigenvalues --    0.45998   0.46545   0.47722   0.47854   0.48920
 Alpha virt. eigenvalues --    0.49594   0.50416   0.50692   0.52568   0.53187
 Alpha virt. eigenvalues --    0.54564   0.54753   0.56965   0.58151   0.59581
 Alpha virt. eigenvalues --    0.61657   0.62417   0.63168   0.64143   0.64930
 Alpha virt. eigenvalues --    0.68073   0.68428   0.68917   0.71835   0.73438
 Alpha virt. eigenvalues --    0.74051   0.74264   0.75115   0.76750   0.79573
 Alpha virt. eigenvalues --    0.80953   0.82915   0.83888   0.86983   0.87562
 Alpha virt. eigenvalues --    0.89128   0.91834   0.93512   0.95471   0.97649
 Alpha virt. eigenvalues --    0.99094   1.01051   1.01945   1.02932   1.04542
 Alpha virt. eigenvalues --    1.05486   1.08662   1.09719   1.12357   1.13496
 Alpha virt. eigenvalues --    1.15364   1.15925   1.19938   1.23147   1.26744
 Alpha virt. eigenvalues --    1.29957   1.32792   1.35717   1.37552   1.40631
 Alpha virt. eigenvalues --    1.46490   1.47516   1.50596   1.52444   1.55967
 Alpha virt. eigenvalues --    1.59957   1.64285   1.65698   1.68651   1.69396
 Alpha virt. eigenvalues --    1.72399   1.72489   1.75904   1.78552   1.80518
 Alpha virt. eigenvalues --    1.83277   1.84956   1.85763   1.88128   1.91540
 Alpha virt. eigenvalues --    1.93968   1.96021   1.97999   2.01105   2.02276
 Alpha virt. eigenvalues --    2.05934   2.06836   2.12232   2.13814   2.15784
 Alpha virt. eigenvalues --    2.17717   2.20857   2.24401   2.25024   2.28784
 Alpha virt. eigenvalues --    2.31147   2.36056   2.38971   2.42226   2.46355
 Alpha virt. eigenvalues --    2.52407   2.56303   2.58383   2.72989   2.82077
 Alpha virt. eigenvalues --    2.85291   2.87183   2.89569   2.93660   2.97922
 Alpha virt. eigenvalues --    3.03593   3.04751   3.07708   3.10799   3.16341
 Alpha virt. eigenvalues --    3.25886   3.36003   3.44802   3.53938   3.59764
 Alpha virt. eigenvalues --    3.81667   3.94042
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.578722   0.260842   0.395692   0.001751  -0.090249  -0.021498
     2  S    0.260842  15.792137  -0.160572   0.020615   0.025100   0.004252
     3  C    0.395692  -0.160572   5.477546  -0.023188  -0.239744   0.038374
     4  N    0.001751   0.020615  -0.023188   7.217233  -0.140350   0.014798
     5  C   -0.090249   0.025100  -0.239744  -0.140350   5.589045   0.142608
     6  O   -0.021498   0.004252   0.038374   0.014798   0.142608   8.298183
     7  O    0.000079   0.002225   0.001362   0.029210  -0.002942   0.051496
     8  H    0.037762  -0.020207   0.242063   0.029232  -0.034040  -0.009099
     9  H    0.298578  -0.043005   0.038586  -0.009159   0.024372  -0.009477
    10  H    0.297062  -0.026070   0.081938   0.001784  -0.058837   0.016260
    11  H    0.002512  -0.001595  -0.028988  -0.033268   0.135473  -0.024977
    12  H   -0.023608   0.012823   0.144130   0.026501   0.029602  -0.001972
    13  H   -0.040154   0.013221   0.028813   0.179619   0.020570  -0.004119
    14  H    0.005312   0.349755   0.004519   0.001249   0.001026   0.000440
               7          8          9         10         11         12
     1  C    0.000079   0.037762   0.298578   0.297062   0.002512  -0.023608
     2  S    0.002225  -0.020207  -0.043005  -0.026070  -0.001595   0.012823
     3  C    0.001362   0.242063   0.038586   0.081938  -0.028988   0.144130
     4  N    0.029210   0.029232  -0.009159   0.001784  -0.033268   0.026501
     5  C   -0.002942  -0.034040   0.024372  -0.058837   0.135473   0.029602
     6  O    0.051496  -0.009099  -0.009477   0.016260  -0.024977  -0.001972
     7  O    8.085538   0.011288  -0.008227   0.007107   0.201774  -0.002881
     8  H    0.011288   0.873909   0.032024   0.009090  -0.013768  -0.062477
     9  H   -0.008227   0.032024   0.704181   0.033090   0.002173  -0.003532
    10  H    0.007107   0.009090   0.033090   0.673480  -0.000463  -0.000406
    11  H    0.201774  -0.013768   0.002173  -0.000463   0.529437   0.003761
    12  H   -0.002881  -0.062477  -0.003532  -0.000406   0.003761   0.889496
    13  H   -0.013047   0.020815   0.008675   0.002775  -0.029860  -0.115628
    14  H   -0.000113  -0.001154  -0.007653  -0.013035   0.000058  -0.000236
              13         14
     1  C   -0.040154   0.005312
     2  S    0.013221   0.349755
     3  C    0.028813   0.004519
     4  N    0.179619   0.001249
     5  C    0.020570   0.001026
     6  O   -0.004119   0.000440
     7  O   -0.013047  -0.000113
     8  H    0.020815  -0.001154
     9  H    0.008675  -0.007653
    10  H    0.002775  -0.013035
    11  H   -0.029860   0.000058
    12  H   -0.115628  -0.000236
    13  H    0.815055  -0.000621
    14  H   -0.000621   0.427999
 Mulliken charges:
               1
     1  C    0.297197
     2  S   -0.229519
     3  C   -0.000534
     4  N   -0.316029
     5  C    0.598366
     6  O   -0.495270
     7  O   -0.362869
     8  H   -0.115438
     9  H   -0.060627
    10  H   -0.023775
    11  H    0.257731
    12  H    0.104426
    13  H    0.113886
    14  H    0.232454
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.212795
     2  S    0.002935
     3  C   -0.115972
     4  N   -0.097716
     5  C    0.598366
     6  O   -0.495270
     7  O   -0.105138
 Electronic spatial extent (au):  <R**2>=           1124.1703
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.1131    Y=              2.5192    Z=              0.4824  Tot=              4.0336
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -60.8903   YY=            -49.8818   ZZ=            -48.1040
   XY=             -6.9100   XZ=              1.7826   YZ=             -1.2619
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.9316   YY=              3.0769   ZZ=              4.8547
   XY=             -6.9100   XZ=              1.7826   YZ=             -1.2619
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             18.6020  YYY=             14.7063  ZZZ=              1.8755  XYY=              9.1214
  XXY=              0.8935  XXZ=              2.3680  XZZ=             -7.4914  YZZ=              2.9284
  YYZ=              1.1887  XYZ=             -3.3034
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1105.7843 YYYY=           -305.5236 ZZZZ=            -83.5429 XXXY=            -47.7888
 XXXZ=             12.6535 YYYX=            -16.9465 YYYZ=             -2.3289 ZZZX=              3.3359
 ZZZY=              0.4500 XXYY=           -232.3914 XXZZ=           -201.5934 YYZZ=            -61.6013
 XXYZ=            -10.0153 YYXZ=             -1.1978 ZZXY=              1.6097
 N-N= 3.752871665230D+02 E-N=-2.452174192070D+03  KE= 7.173999328238D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:33:23 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.21607776D+00 9.86678596D-01 1.93886885D-01
 Polarizability= 8.45435484D+01-5.18949529D-01 6.92905829D+01
                -1.26238138D+00-1.20960886D+00 5.15915402D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.4923    0.4924       -0.3011   -0.3008
 2     -0.4923   -0.4924       -0.2349   -0.2348       -7.9239   -7.9246
 3      0.3011    0.3008       15.9679   15.9681        0.2347    0.2348
 4      0.2349    0.2348       -0.0000    0.0000        0.3010    0.3008
 5     -8.0440   -8.0434       -0.3010   -0.3008        0.4927    0.4924
 6     -0.2347   -0.2348       -0.4927   -0.4924       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -1.4771   -1.4771       -0.9024   -0.9024
 2      0.7044    0.7044       -0.0000    0.0000       -0.9024   -0.9024
 3      0.7044    0.7044       -1.4771   -1.4771       -0.0000    0.0000
 4     -1.4771   -1.4771       -0.7044   -0.7044      -23.7739  -23.7739
 5      0.9024    0.9024       47.9043   47.9043        0.7044    0.7044
 6    -24.1303  -24.1303       -0.9024   -0.9024        1.4771    1.4771
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0017    0.0000       -1.9591   -1.9695        1.2470    1.2032
 2      1.9935    1.9695        1.0035    0.9392       31.8018   31.6986
 3     -1.1896   -1.2032      -63.8255  -63.8724       -0.9887   -0.9392
 4     -0.9143   -0.9392        0.0239    0.0000       -1.2502   -1.2032
 5     32.2727   32.1738        1.2334    1.2032       -1.9886   -1.9695
 6      0.9877    0.9392        1.9528    1.9695        0.0454    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0033    0.0000        4.9649    4.9524       -1.3002   -1.3127
 2     -5.0181   -4.9524       23.2842   23.1555        1.3286    1.4189
 3      1.2639    1.3127        0.9820    1.0508      -23.2531  -23.1555
 4    -22.9712  -23.1555        0.0207    0.0000        1.2686    1.3127
 5     -2.1812   -2.4696       -1.4782   -1.3127        5.1636    4.9524
 6     22.9557   23.1555       -5.0078   -4.9524        0.0299    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -15.1783  -15.2125       11.2144   11.2556        4.1001    4.1159
 2    -49.7670  -50.0997       10.2184   10.1802        4.0253    4.1159
 3    -49.7795  -50.0997       11.2682   11.2556        3.2692    3.3593
 4      1.0645    1.0754       34.9981   34.8872        1.1082    1.1236
 5     -0.7367   -0.7567        9.6080    9.6351      -34.9927  -34.8872
 6    -10.3099  -10.7586        0.5017    0.7567       -0.6331   -1.0754
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.6402   -1.7210   -0.0022    0.0019    0.0022    2.8376
 Low frequencies ---   57.7823   85.9710  149.5115
 Diagonal vibrational polarizability:
       30.3231678      35.5794663      59.7040582
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     57.7814                85.9707               149.5113
 Red. masses --      4.0156                 3.4105                 1.1495
 Frc consts  --      0.0079                 0.0149                 0.0151
 IR Inten    --      1.3810                15.1257                11.7826
 RamAct Fr= 1--      0.3665                 0.1710                 0.8570
  Dep-P Fr= 1--      0.7436                 0.7339                 0.6205
  Dep-U Fr= 1--      0.8529                 0.8465                 0.7658
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0020
 Beta2  Fr= 1--      0.0521                 0.0241                 0.1094
 AlphaG Fr= 1--     -0.0008                -0.0001                -0.0069
 Gamma2 Fr= 1--      0.1032                 0.1248                -0.0120
 Delta2 Fr= 1--      0.0485                 0.0646                -0.0197
 Raman1 Fr= 1--       1.466                  0.684                  3.428
 ROA1   Fr= 1--      11.462                 14.042                 -1.782
 CID1   Fr= 1--       7.819                 20.533                 -0.520
 Raman2 Fr= 1--       0.625                  0.289                  1.313
 ROA2   Fr= 1--       2.090                  2.478                 -0.130
 CID2   Fr= 1--       3.342                  8.559                 -0.099
 Raman3 Fr= 1--       1.250                  0.579                  2.625
 ROA3   Fr= 1--      11.462                 14.042                 -1.782
 CID3   Fr= 1--       9.168                 24.256                 -0.679
 RC180  Fr= 1--       0.706                  0.693                  0.532
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.04   0.04     0.00   0.15   0.21     0.01  -0.05  -0.05
     2  16    -0.01  -0.00   0.06     0.01  -0.12  -0.11    -0.01   0.01  -0.02
     3   6    -0.01  -0.02  -0.09     0.01   0.08   0.10     0.00  -0.02  -0.01
     4   7     0.01   0.01  -0.21    -0.10   0.09   0.07     0.02  -0.03   0.03
     5   6    -0.00  -0.01  -0.02     0.02  -0.00  -0.02    -0.00  -0.00   0.00
     6   8    -0.04  -0.00  -0.21     0.08  -0.01  -0.10    -0.02   0.00   0.03
     7   8     0.07  -0.02   0.31    -0.04  -0.06  -0.04     0.02   0.02  -0.01
     8   1     0.01  -0.15  -0.07     0.10   0.05   0.11    -0.03   0.02  -0.02
     9   1    -0.07   0.15   0.04     0.11   0.43   0.22     0.01  -0.08  -0.05
    10   1    -0.02   0.01   0.14    -0.13   0.08   0.46     0.01  -0.04  -0.09
    11   1     0.09  -0.03   0.31    -0.08  -0.03   0.02     0.04   0.01  -0.00
    12   1    -0.24   0.01  -0.45    -0.14   0.12   0.05     0.03  -0.02   0.05
    13   1     0.31   0.12  -0.33    -0.09   0.13   0.06     0.04  -0.08   0.03
    14   1    -0.03   0.12   0.34    -0.01   0.15   0.49     0.08   0.49   0.84
                      4                      5                      6
                      A                      A                      A
 Frequencies --    173.0811               255.6427               282.7212
 Red. masses --      4.7350                10.9084                 1.1649
 Frc consts  --      0.0836                 0.4200                 0.0549
 IR Inten    --     12.4254                 2.8117                17.9164
 RamAct Fr= 1--      0.3741                 2.3057                 0.1210
  Dep-P Fr= 1--      0.7495                 0.2218                 0.7056
  Dep-U Fr= 1--      0.8568                 0.3631                 0.8274
 Alpha2 Fr= 1--      0.0000                 0.0295                 0.0001
 Beta2  Fr= 1--      0.0534                 0.1395                 0.0167
 AlphaG Fr= 1--     -0.0001                -0.0002                 0.0013
 Gamma2 Fr= 1--     -0.5033                 0.0704                -0.0230
 Delta2 Fr= 1--     -0.1651                 0.0178                -0.0021
 Raman1 Fr= 1--       1.496                  9.223                  0.484
 ROA1   Fr= 1--     -53.599                  7.327                 -2.274
 CID1   Fr= 1--     -35.819                  0.794                 -4.697
 Raman2 Fr= 1--       0.641                  1.674                  0.200
 ROA2   Fr= 1--     -10.759                  1.546                 -0.534
 CID2   Fr= 1--     -16.782                  0.924                 -2.667
 Raman3 Fr= 1--       1.282                  3.349                  0.401
 ROA3   Fr= 1--     -53.599                  7.327                 -2.274
 CID3   Fr= 1--     -41.803                  2.188                 -5.677
 RC180  Fr= 1--       0.714                 -0.274                  0.655
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.05   0.25     0.18   0.11  -0.07    -0.00  -0.00  -0.02
     2  16    -0.06   0.13  -0.08     0.40  -0.01   0.02     0.01  -0.00   0.00
     3   6     0.05  -0.17   0.15    -0.07  -0.06   0.02    -0.01   0.01   0.02
     4   7     0.12  -0.14   0.04    -0.28  -0.05   0.01     0.03   0.01   0.06
     5   6    -0.03  -0.04   0.01    -0.19  -0.06   0.04    -0.01  -0.01   0.01
     6   8    -0.19  -0.00  -0.12    -0.41  -0.01  -0.02     0.00  -0.01   0.02
     7   8     0.07   0.09  -0.08    -0.08   0.07  -0.00    -0.02  -0.01  -0.06
     8   1     0.13  -0.27   0.16    -0.17  -0.03   0.00    -0.04   0.01   0.02
     9   1     0.18   0.13   0.26     0.26   0.12  -0.07     0.00  -0.05  -0.02
    10   1     0.14  -0.12   0.42     0.27   0.08  -0.02    -0.02   0.01  -0.06
    11   1     0.20   0.02   0.00     0.05   0.01   0.00     0.03  -0.03   0.17
    12   1     0.08  -0.20  -0.06    -0.35   0.04   0.02    -0.55   0.15  -0.36
    13   1     0.20  -0.07  -0.00    -0.32   0.00   0.02     0.67   0.06  -0.19
    14   1     0.19   0.18  -0.31     0.12  -0.14   0.12    -0.02  -0.03  -0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    352.0664               412.0506               525.2360
 Red. masses --      3.9563                 2.5607                 6.4353
 Frc consts  --      0.2889                 0.2562                 1.0460
 IR Inten    --     15.8941                 4.5872                 1.3518
 RamAct Fr= 1--      2.0065                 0.2654                 2.2684
  Dep-P Fr= 1--      0.1609                 0.7163                 0.7468
  Dep-U Fr= 1--      0.2771                 0.8347                 0.8551
 Alpha2 Fr= 1--      0.0302                 0.0002                 0.0001
 Beta2  Fr= 1--      0.0927                 0.0369                 0.3233
 AlphaG Fr= 1--      0.0282                -0.0007                -0.0030
 Gamma2 Fr= 1--     -0.1379                -0.4151                 0.6406
 Delta2 Fr= 1--     -0.1654                -0.1091                 0.3313
 Raman1 Fr= 1--       8.026                  1.062                  9.074
 ROA1   Fr= 1--     -18.528                -43.339                 72.101
 CID1   Fr= 1--      -2.308                -40.819                  7.946
 Raman2 Fr= 1--       1.112                  0.443                  3.879
 ROA2   Fr= 1--      -1.986                 -9.090                 12.725
 CID2   Fr= 1--      -1.785                -20.513                  3.280
 Raman3 Fr= 1--       2.224                  0.886                  7.759
 ROA3   Fr= 1--     -18.528                -43.339                 72.101
 CID3   Fr= 1--      -8.330                -48.901                  9.293
 RC180  Fr= 1--      -0.446                  0.669                  0.710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05  -0.00     0.06  -0.16  -0.00     0.00  -0.13   0.08
     2  16    -0.06  -0.01   0.01    -0.02  -0.01  -0.00     0.06   0.02  -0.01
     3   6     0.03  -0.03  -0.13     0.02  -0.01   0.19    -0.06  -0.17  -0.08
     4   7    -0.24  -0.06   0.09    -0.15   0.09  -0.09    -0.16  -0.29   0.00
     5   6     0.07  -0.04  -0.09     0.04   0.02   0.10    -0.04   0.22  -0.04
     6   8    -0.01  -0.04   0.07     0.04   0.02  -0.06     0.30   0.17  -0.02
     7   8     0.29   0.11  -0.00     0.05   0.05  -0.03    -0.19   0.14   0.05
     8   1     0.15   0.08  -0.11    -0.02  -0.08   0.19    -0.00  -0.26  -0.07
     9   1    -0.12   0.17  -0.01     0.15  -0.55   0.01     0.01   0.08   0.08
    10   1    -0.05   0.02   0.11     0.00  -0.03  -0.38     0.14  -0.20   0.27
    11   1     0.56  -0.01   0.02     0.09   0.03  -0.08    -0.17   0.14   0.14
    12   1    -0.50   0.23   0.09    -0.20   0.01  -0.21    -0.38  -0.07  -0.01
    13   1    -0.14  -0.13   0.06    -0.25   0.41  -0.10    -0.02  -0.36  -0.04
    14   1    -0.06  -0.08  -0.12     0.13   0.08  -0.02     0.14   0.06  -0.05
                     10                     11                     12
                      A                      A                      A
 Frequencies --    593.1435               698.1010               777.8703
 Red. masses --      3.5336                 5.8894                 5.3775
 Frc consts  --      0.7325                 1.6911                 1.9171
 IR Inten    --      9.3442                 8.2706                 2.3601
 RamAct Fr= 1--      2.1078                14.7829                 3.2014
  Dep-P Fr= 1--      0.2014                 0.1430                 0.5177
  Dep-U Fr= 1--      0.3352                 0.2502                 0.6822
 Alpha2 Fr= 1--      0.0285                 0.2326                 0.0145
 Beta2  Fr= 1--      0.1178                 0.6165                 0.3640
 AlphaG Fr= 1--      0.0181                 0.1046                 0.0136
 Gamma2 Fr= 1--      0.2354                 0.6672                -1.0269
 Delta2 Fr= 1--      0.2641                -0.0682                 0.0098
 Raman1 Fr= 1--       8.431                 59.132                 12.806
 ROA1   Fr= 1--      31.052                 61.870                -98.268
 CID1   Fr= 1--       3.683                  1.046                 -7.674
 Raman2 Fr= 1--       1.413                  7.399                  4.368
 ROA2   Fr= 1--       3.537                 16.559                -24.724
 CID2   Fr= 1--       2.503                  2.238                 -5.660
 Raman3 Fr= 1--       2.826                 14.797                  8.736
 ROA3   Fr= 1--      31.052                 61.870                -98.268
 CID3   Fr= 1--      10.986                  4.181                -11.249
 RC180  Fr= 1--      -0.330                 -0.500                  0.364
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.14  -0.10     0.29   0.17  -0.15     0.34   0.13  -0.05
     2  16     0.02   0.00   0.01    -0.13  -0.05   0.04    -0.10  -0.04   0.03
     3   6    -0.20  -0.04   0.09     0.14  -0.03  -0.05     0.07  -0.01   0.03
     4   7     0.04  -0.05  -0.01    -0.04  -0.14  -0.02     0.06   0.01  -0.00
     5   6    -0.05  -0.06   0.23     0.20   0.07   0.27    -0.23  -0.07  -0.18
     6   8     0.12  -0.10  -0.10    -0.10   0.17  -0.06     0.09  -0.17   0.03
     7   8     0.07   0.13  -0.06    -0.04  -0.12  -0.07    -0.13   0.20   0.07
     8   1    -0.56  -0.09   0.04    -0.22  -0.07  -0.10     0.25   0.06   0.05
     9   1    -0.03   0.21  -0.09     0.20   0.33  -0.16     0.38  -0.09  -0.04
    10   1    -0.03   0.10   0.01     0.26   0.10   0.07     0.43   0.15  -0.17
    11   1     0.32   0.01  -0.04    -0.32   0.01   0.09     0.25   0.02  -0.05
    12   1     0.26  -0.28  -0.00    -0.22   0.11   0.05    -0.08   0.11  -0.02
    13   1     0.05  -0.11  -0.00    -0.13  -0.14   0.01    -0.13   0.16   0.04
    14   1    -0.32  -0.16   0.12    -0.28  -0.12   0.07    -0.24  -0.11   0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    806.1996               851.9188               876.0685
 Red. masses --      1.8396                 1.3893                 1.2895
 Frc consts  --      0.7045                 0.5941                 0.5831
 IR Inten    --      9.3223               127.9718                73.0842
 RamAct Fr= 1--      8.4645                 4.8048                 3.7825
  Dep-P Fr= 1--      0.1071                 0.1686                 0.4364
  Dep-U Fr= 1--      0.1934                 0.2885                 0.6076
 Alpha2 Fr= 1--      0.1457                 0.0708                 0.0245
 Beta2  Fr= 1--      0.2728                 0.2311                 0.3830
 AlphaG Fr= 1--     -0.0571                 0.0930                -0.0546
 Gamma2 Fr= 1--      0.5403                -1.0640                 0.8955
 Delta2 Fr= 1--      0.5808                -0.1690                 0.1129
 Raman1 Fr= 1--      33.858                 19.219                 15.130
 ROA1   Fr= 1--      70.450               -107.548                 89.585
 CID1   Fr= 1--       2.081                 -5.596                  5.921
 Raman2 Fr= 1--       3.274                  2.773                  4.596
 ROA2   Fr= 1--       8.320                -24.183                 20.589
 CID2   Fr= 1--       2.541                 -8.722                  4.479
 Raman3 Fr= 1--       6.548                  5.546                  9.193
 ROA3   Fr= 1--      70.450               -107.548                 89.585
 CID3   Fr= 1--      10.759                -19.394                  9.745
 RC180  Fr= 1--      -0.613                 -0.423                  0.215
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.11  -0.02     0.06   0.01   0.01    -0.06   0.02   0.03
     2  16    -0.01  -0.02   0.02    -0.01  -0.01   0.00     0.01   0.01  -0.01
     3   6     0.02   0.02  -0.12    -0.06  -0.04   0.00     0.06   0.03  -0.01
     4   7    -0.01   0.11   0.01    -0.08   0.08  -0.01     0.05  -0.05  -0.05
     5   6    -0.04  -0.04   0.12     0.02   0.02  -0.06    -0.01  -0.01   0.04
     6   8     0.01  -0.06  -0.03     0.00   0.03   0.02    -0.00  -0.02   0.00
     7   8    -0.04   0.05  -0.02     0.02  -0.02  -0.03    -0.03   0.02  -0.04
     8   1    -0.18   0.08  -0.14    -0.05  -0.07   0.01     0.09  -0.03  -0.00
     9   1    -0.02   0.32  -0.03     0.08  -0.08   0.02    -0.11  -0.14   0.03
    10   1    -0.06  -0.22   0.35     0.13   0.02  -0.04    -0.07   0.08  -0.15
    11   1     0.10  -0.01   0.13     0.03  -0.03   0.65     0.18  -0.08   0.80
    12   1     0.03   0.18   0.11     0.44  -0.35   0.07    -0.11   0.24   0.08
    13   1     0.01  -0.05   0.03     0.33  -0.26  -0.10    -0.36   0.06   0.08
    14   1     0.63   0.28  -0.22     0.01  -0.00  -0.02    -0.04  -0.01   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    911.5309               943.0372              1024.1978
 Red. masses --      1.4948                 1.6761                 1.9355
 Frc consts  --      0.7317                 0.8782                 1.1962
 IR Inten    --     38.1314                 7.3403                46.8308
 RamAct Fr= 1--      2.0239                 5.4181                 2.0621
  Dep-P Fr= 1--      0.5320                 0.3666                 0.7449
  Dep-U Fr= 1--      0.6945                 0.5365                 0.8538
 Alpha2 Fr= 1--      0.0085                 0.0450                 0.0002
 Beta2  Fr= 1--      0.2343                 0.4845                 0.2934
 AlphaG Fr= 1--      0.0001                 0.0150                -0.0040
 Gamma2 Fr= 1--      0.1889                -1.9659                 0.7334
 Delta2 Fr= 1--     -0.1210                -1.3095                 0.4737
 Raman1 Fr= 1--       8.096                 21.672                  8.248
 ROA1   Fr= 1--      14.268               -230.632                 85.565
 CID1   Fr= 1--       1.762                -10.642                 10.374
 Raman2 Fr= 1--       2.811                  5.814                  3.521
 ROA2   Fr= 1--       5.502                -36.706                 13.812
 CID2   Fr= 1--       1.957                 -6.313                  3.923
 Raman3 Fr= 1--       5.622                 11.628                  7.042
 ROA3   Fr= 1--      14.268               -230.632                 85.565
 CID3   Fr= 1--       2.538                -19.834                 12.150
 RC180  Fr= 1--       0.389                  0.073                  0.708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.09  -0.10     0.01   0.10  -0.04    -0.07   0.01  -0.10
     2  16     0.00   0.02   0.01    -0.01  -0.03   0.02     0.00   0.01   0.01
     3   6    -0.05  -0.02   0.08    -0.07   0.07   0.09     0.19   0.01   0.07
     4   7     0.04   0.01   0.00     0.02  -0.12  -0.02    -0.08  -0.04  -0.01
     5   6     0.00   0.02  -0.09    -0.00   0.01  -0.08     0.02  -0.03   0.02
     6   8     0.00   0.03   0.02    -0.00   0.02   0.02    -0.00  -0.04  -0.00
     7   8     0.03  -0.03  -0.00     0.03  -0.02   0.00    -0.06   0.06   0.01
     8   1    -0.16   0.14   0.06    -0.14   0.12   0.07     0.39   0.06   0.09
     9   1     0.25   0.45  -0.09    -0.00   0.02  -0.04     0.16   0.27  -0.08
    10   1    -0.08  -0.26   0.42    -0.18   0.15  -0.11    -0.61   0.01   0.08
    11   1     0.04  -0.03   0.29     0.00  -0.01   0.06    -0.03   0.04   0.04
    12   1    -0.10   0.01  -0.11    -0.04  -0.19  -0.12     0.23  -0.39  -0.05
    13   1    -0.26   0.37   0.06    -0.09   0.09  -0.01     0.24  -0.05  -0.11
    14   1    -0.24  -0.11   0.06     0.77   0.36  -0.23    -0.03  -0.01  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1111.7582              1139.1796              1214.3528
 Red. masses --      1.1701                 2.7953                 2.5513
 Frc consts  --      0.8521                 2.1373                 2.2166
 IR Inten    --     14.8355                 6.5277                20.8791
 RamAct Fr= 1--      1.8323                 1.2666                 7.1633
  Dep-P Fr= 1--      0.5080                 0.7113                 0.3552
  Dep-U Fr= 1--      0.6738                 0.8313                 0.5242
 Alpha2 Fr= 1--      0.0087                 0.0008                 0.0618
 Beta2  Fr= 1--      0.2058                 0.1755                 0.6258
 AlphaG Fr= 1--     -0.0429                -0.0073                 0.0257
 Gamma2 Fr= 1--      0.4033                 0.4036                -0.7994
 Delta2 Fr= 1--      0.1343                 0.0794                -0.1720
 Raman1 Fr= 1--       7.329                  5.066                 28.653
 ROA1   Fr= 1--      43.013                 41.289                -82.248
 CID1   Fr= 1--       5.869                  8.150                 -2.870
 Raman2 Fr= 1--       2.469                  2.106                  7.510
 ROA2   Fr= 1--       8.605                  9.052                -17.810
 CID2   Fr= 1--       3.485                  4.298                 -2.372
 Raman3 Fr= 1--       4.938                  4.212                 15.019
 ROA3   Fr= 1--      43.013                 41.289                -82.248
 CID3   Fr= 1--       8.710                  9.803                 -5.476
 RC180  Fr= 1--       0.348                  0.663                  0.048
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.01     0.08  -0.12   0.11    -0.01   0.01  -0.01
     2  16    -0.00   0.01   0.01     0.00   0.01  -0.01     0.00  -0.00   0.00
     3   6    -0.05   0.07   0.01    -0.05   0.30  -0.04    -0.05  -0.03   0.05
     4   7     0.01  -0.01  -0.04    -0.03  -0.13  -0.04     0.02   0.03  -0.01
     5   6    -0.04   0.02  -0.00     0.06  -0.04   0.02     0.27  -0.09  -0.10
     6   8     0.00   0.01   0.00    -0.02  -0.05  -0.00    -0.04  -0.09   0.01
     7   8     0.03  -0.03  -0.00     0.00   0.04  -0.00    -0.06   0.14   0.03
     8   1     0.01  -0.31   0.03    -0.19   0.67  -0.08    -0.37  -0.35   0.01
     9   1     0.57  -0.06   0.07     0.04  -0.09   0.11    -0.06  -0.01  -0.01
    10   1    -0.45   0.04  -0.01     0.11  -0.12   0.10    -0.06   0.01  -0.01
    11   1     0.05  -0.03  -0.06    -0.10   0.07   0.05    -0.58   0.34   0.12
    12   1    -0.06   0.32   0.18     0.06  -0.33  -0.12    -0.14   0.28   0.08
    13   1     0.04  -0.44   0.00     0.10  -0.12  -0.10    -0.06  -0.16   0.04
    14   1    -0.05  -0.03   0.00    -0.30  -0.14   0.07     0.05   0.02  -0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1242.4700              1271.9565              1328.5862
 Red. masses --      1.3809                 1.4376                 1.3373
 Frc consts  --      1.2560                 1.3703                 1.3908
 IR Inten    --     11.3452                 1.5058                 6.4046
 RamAct Fr= 1--      4.1229                 1.2603                 4.3283
  Dep-P Fr= 1--      0.3613                 0.6340                 0.5244
  Dep-U Fr= 1--      0.5308                 0.7760                 0.6880
 Alpha2 Fr= 1--      0.0349                 0.0027                 0.0190
 Beta2  Fr= 1--      0.3648                 0.1630                 0.4963
 AlphaG Fr= 1--      0.0100                -0.0289                 0.0029
 Gamma2 Fr= 1--      0.1610                -0.8444                -0.9192
 Delta2 Fr= 1--     -1.0935                -0.1876                 0.4026
 Raman1 Fr= 1--      16.491                  5.041                 17.313
 ROA1   Fr= 1--     -19.537                -87.065                -75.364
 CID1   Fr= 1--      -1.185                -17.271                 -4.353
 Raman2 Fr= 1--       4.377                  1.956                  5.956
 ROA2   Fr= 1--      12.612                -18.765                -25.282
 CID2   Fr= 1--       2.881                 -9.593                 -4.245
 Raman3 Fr= 1--       8.754                  3.912                 11.912
 ROA3   Fr= 1--     -19.537                -87.065                -75.364
 CID3   Fr= 1--      -2.232                -22.256                 -6.327
 RC180  Fr= 1--       0.062                  0.552                  0.376
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.02  -0.01    -0.10  -0.01  -0.07     0.10  -0.02  -0.03
     2  16    -0.00  -0.01   0.01    -0.00  -0.01   0.00     0.00   0.00  -0.00
     3   6    -0.11  -0.01  -0.09     0.04   0.09   0.10    -0.12   0.02   0.04
     4   7     0.02   0.00   0.04    -0.02  -0.01  -0.05     0.01   0.00  -0.02
     5   6     0.06  -0.02   0.06    -0.02  -0.00  -0.00     0.00   0.00   0.03
     6   8    -0.01  -0.01  -0.01    -0.00  -0.01   0.00    -0.00  -0.01  -0.00
     7   8    -0.00   0.02  -0.01     0.01  -0.00   0.00     0.02   0.00  -0.01
     8   1     0.62   0.04   0.01     0.19  -0.13   0.14     0.66  -0.08   0.15
     9   1     0.60  -0.05   0.06     0.04   0.17  -0.06    -0.61   0.08  -0.11
    10   1     0.21  -0.00  -0.04     0.78  -0.16   0.13    -0.21  -0.04   0.11
    11   1    -0.15   0.09   0.07     0.00  -0.00  -0.01    -0.11   0.06   0.03
    12   1    -0.02  -0.16  -0.13    -0.01   0.20   0.14    -0.04   0.09   0.02
    13   1    -0.09   0.25   0.04     0.10  -0.35  -0.05    -0.01  -0.14   0.01
    14   1     0.10   0.05  -0.02     0.09   0.04  -0.03    -0.04  -0.02   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1401.3420              1412.5217              1489.0418
 Red. masses --      1.2910                 1.5873                 1.0926
 Frc consts  --      1.4937                 1.8659                 1.4273
 IR Inten    --     11.2049               452.1087                 4.5039
 RamAct Fr= 1--      3.6560                 5.0039                 4.7051
  Dep-P Fr= 1--      0.7059                 0.1083                 0.7322
  Dep-U Fr= 1--      0.8276                 0.1954                 0.8454
 Alpha2 Fr= 1--      0.0028                 0.0859                 0.0014
 Beta2  Fr= 1--      0.5043                 0.1630                 0.6630
 AlphaG Fr= 1--     -0.0139                -0.0373                 0.0091
 Gamma2 Fr= 1--      1.3345                 0.3551                 0.1133
 Delta2 Fr= 1--     -0.7223                 0.1271                -0.4414
 Raman1 Fr= 1--      14.624                 20.016                 18.820
 ROA1   Fr= 1--     104.998                 38.157                 -3.251
 CID1   Fr= 1--       7.180                  1.906                 -0.173
 Raman2 Fr= 1--       6.052                  1.955                  7.956
 ROA2   Fr= 1--      37.806                  7.506                  6.250
 CID2   Fr= 1--       6.247                  3.839                  0.786
 Raman3 Fr= 1--      12.103                  3.911                 15.911
 ROA3   Fr= 1--     104.998                 38.157                 -3.251
 CID3   Fr= 1--       8.675                  9.757                 -0.204
 RC180  Fr= 1--       0.655                 -0.609                  0.691
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03   0.00     0.01  -0.00  -0.00     0.01  -0.07   0.05
     2  16     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6    -0.02  -0.13   0.05    -0.05   0.02   0.01    -0.02  -0.01   0.01
     4   7     0.01   0.02  -0.06     0.01   0.01   0.00     0.00   0.00  -0.01
     5   6     0.02  -0.01   0.01     0.14  -0.06  -0.02     0.01  -0.00  -0.00
     6   8     0.00   0.01  -0.00    -0.02   0.06   0.00    -0.00   0.00   0.00
     7   8    -0.01   0.00   0.00    -0.12   0.01   0.02    -0.00   0.00  -0.00
     8   1     0.07   0.86   0.02     0.07  -0.07   0.03     0.02   0.06   0.01
     9   1     0.09  -0.11   0.02    -0.02  -0.01  -0.01     0.02   0.69   0.01
    10   1    -0.06   0.02   0.03     0.01  -0.02   0.03     0.05   0.19  -0.68
    11   1    -0.01   0.01  -0.01     0.84  -0.45  -0.17     0.01  -0.01  -0.00
    12   1    -0.04   0.30   0.13     0.01  -0.03  -0.03    -0.00   0.04   0.03
    13   1     0.06  -0.29  -0.04    -0.01  -0.07   0.02     0.02  -0.02  -0.01
    14   1     0.03   0.01  -0.01     0.00   0.00  -0.00    -0.01  -0.01  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1662.3646              1837.3809              2682.8719
 Red. masses --      1.0916                 9.8527                 1.0386
 Frc consts  --      1.7774                19.5976                 4.4045
 IR Inten    --     33.4040               308.1747                 1.3783
 RamAct Fr= 1--      3.3404                14.2105               196.2772
  Dep-P Fr= 1--      0.6821                 0.3447                 0.2404
  Dep-U Fr= 1--      0.8110                 0.5127                 0.3876
 Alpha2 Fr= 1--      0.0040                 0.1269                 2.3891
 Beta2  Fr= 1--      0.4515                 1.2144                12.6808
 AlphaG Fr= 1--      0.0118                 0.1388                -0.2713
 Gamma2 Fr= 1--      0.0478                 1.1497                 4.1763
 Delta2 Fr= 1--      0.0352                 0.5650                 0.5345
 Raman1 Fr= 1--      13.362                 56.842                785.109
 ROA1   Fr= 1--       5.714                128.453                418.024
 CID1   Fr= 1--       0.428                  2.260                  0.532
 Raman2 Fr= 1--       5.418                 14.572                152.170
 ROA2   Fr= 1--       0.865                 23.074                 95.955
 CID2   Fr= 1--       0.160                  1.583                  0.631
 Raman3 Fr= 1--      10.836                 29.145                304.340
 ROA3   Fr= 1--       5.714                128.453                418.024
 CID3   Fr= 1--       0.527                  4.407                  1.374
 RC180  Fr= 1--       0.622                  0.025                 -0.225
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00     0.00   0.01  -0.00    -0.00   0.00   0.00
     2  16     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.02  -0.02   0.01
     3   6    -0.03   0.01  -0.00    -0.02  -0.03   0.00     0.00  -0.00  -0.00
     4   7    -0.03  -0.07  -0.02    -0.00  -0.01   0.00     0.00   0.00   0.00
     5   6     0.01  -0.00  -0.00     0.16   0.71   0.01    -0.00  -0.00  -0.00
     6   8    -0.00   0.00   0.00    -0.10  -0.43  -0.01     0.00   0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.04  -0.06   0.00     0.00   0.00   0.00
     8   1     0.02  -0.03   0.00     0.01   0.03  -0.00    -0.00   0.00   0.00
     9   1    -0.00  -0.02  -0.00     0.03  -0.00  -0.01    -0.00   0.00   0.00
    10   1    -0.01  -0.00   0.02     0.04   0.01   0.01    -0.00  -0.01  -0.00
    11   1     0.02  -0.01  -0.02     0.47  -0.19  -0.10    -0.00   0.00   0.00
    12   1     0.25   0.34   0.56     0.01  -0.03   0.00    -0.00   0.00  -0.00
    13   1     0.36   0.57  -0.22    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    14   1    -0.00  -0.00  -0.00     0.02   0.02  -0.01    -0.51   0.78  -0.37
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3042.6182              3058.3968              3141.1679
 Red. masses --      1.0782                 1.0709                 1.0987
 Frc consts  --      5.8808                 5.9020                 6.3870
 IR Inten    --      6.0245                13.8941                 0.9523
 RamAct Fr= 1--    150.1192                20.0620                49.9854
  Dep-P Fr= 1--      0.1139                 0.1327                 0.3823
  Dep-U Fr= 1--      0.2045                 0.2343                 0.5532
 Alpha2 Fr= 1--      2.5401                 0.3240                 0.3939
 Beta2  Fr= 1--      5.1167                 0.7834                 4.6085
 AlphaG Fr= 1--     -0.8145                 0.1592                -0.7124
 Gamma2 Fr= 1--     10.7267                -4.5338                -4.3294
 Delta2 Fr= 1--      8.5251                -4.3124                -3.6202
 Raman1 Fr= 1--     600.477                 80.248                199.941
 ROA1   Fr= 1--    1302.564               -573.238               -531.472
 CID1   Fr= 1--       2.169                 -7.143                 -2.658
 Raman2 Fr= 1--      61.400                  9.401                 55.302
 ROA2   Fr= 1--     189.239                -74.312                -74.944
 CID2   Fr= 1--       3.082                 -7.905                 -1.355
 Raman3 Fr= 1--     122.800                 18.802                110.603
 ROA3   Fr= 1--    1302.564               -573.238               -531.472
 CID3   Fr= 1--      10.607                -30.489                 -4.805
 RC180  Fr= 1--      -0.591                 -0.531                  0.106
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.01   0.04     0.01   0.02  -0.06    -0.00  -0.07  -0.05
     2  16    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.00  -0.07     0.01  -0.00  -0.04     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     7   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     8   1    -0.12   0.04   0.82    -0.07   0.02   0.54    -0.01   0.00   0.06
     9   1     0.06  -0.02  -0.53    -0.08   0.03   0.77    -0.03  -0.00   0.31
    10   1     0.01   0.13   0.05    -0.03  -0.28  -0.11     0.09   0.89   0.30
    11   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    12   1     0.01   0.00  -0.01     0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   1    -0.01  -0.00  -0.01    -0.00   0.01  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3440.5261              3503.2981              3585.9142
 Red. masses --      1.0641                 1.0517                 1.0921
 Frc consts  --      7.4217                 7.6047                 8.2739
 IR Inten    --    255.8428                 1.2294                13.6635
 RamAct Fr= 1--     80.6634                76.4576                45.3875
  Dep-P Fr= 1--      0.0836                 0.0619                 0.5244
  Dep-U Fr= 1--      0.1543                 0.1166                 0.6880
 Alpha2 Fr= 1--      1.4699                 1.4680                 0.1991
 Beta2  Fr= 1--      2.0739                 1.4857                 5.2042
 AlphaG Fr= 1--      0.1380                 0.1692                -0.1409
 Gamma2 Fr= 1--      0.3822                -0.3372                 0.9638
 Delta2 Fr= 1--      1.2147                -0.2687                -1.0245
 Raman1 Fr= 1--     322.654                305.831                181.550
 ROA1   Fr= 1--      75.559                -40.973                 59.738
 CID1   Fr= 1--       0.234                 -0.134                  0.329
 Raman2 Fr= 1--      24.887                 17.828                 62.451
 ROA2   Fr= 1--      -0.545                 -5.945                 31.326
 CID2   Fr= 1--      -0.022                 -0.333                  0.502
 Raman3 Fr= 1--      49.775                 35.656                124.901
 ROA3   Fr= 1--      75.559                -40.973                 59.738
 CID3   Fr= 1--       1.518                 -1.149                  0.478
 RC180  Fr= 1--      -0.691                 -0.767                  0.376
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     4   7    -0.00  -0.00  -0.00    -0.04  -0.03  -0.03     0.02   0.03  -0.07
     5   6     0.00  -0.01  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     6   8    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     7   8    -0.03  -0.05   0.00     0.00   0.01  -0.00    -0.00  -0.00   0.00
     8   1    -0.00  -0.00  -0.00    -0.00   0.00   0.01    -0.00   0.00   0.02
     9   1     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    10   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.41   0.90   0.00    -0.05  -0.10  -0.00     0.01   0.02  -0.00
    12   1     0.04   0.04  -0.05     0.27   0.28  -0.34    -0.49  -0.46   0.53
    13   1     0.03   0.01   0.08     0.27   0.09   0.80     0.19   0.06   0.47
    14   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   397.518271520.045171852.93697
           X            0.99975  -0.02165   0.00532
           Y            0.02170   0.99972  -0.00963
           Z           -0.00511   0.00974   0.99994
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21789     0.05698     0.04674
 Rotational constants (GHZ):           4.54002     1.18729     0.97399
 Zero-point vibrational energy     283167.3 (Joules/Mol)
                                   67.67861 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     83.13   123.69   215.11   249.03   367.81
          (Kelvin)            406.77   506.55   592.85   755.70   853.40
                             1004.41  1119.18  1159.94  1225.72  1260.47
                             1311.49  1356.82  1473.59  1599.57  1639.03
                             1747.18  1787.64  1830.06  1911.54  2016.22
                             2032.30  2142.40  2391.77  2643.58  3860.05
                             4377.65  4400.35  4519.44  4950.15  5040.46
                             5159.33
 
 Zero-point correction=                           0.107853 (Hartree/Particle)
 Thermal correction to Energy=                    0.116112
 Thermal correction to Enthalpy=                  0.117057
 Thermal correction to Gibbs Free Energy=         0.074204
 Sum of electronic and zero-point Energies=           -722.016977
 Sum of electronic and thermal Energies=              -722.008717
 Sum of electronic and thermal Enthalpies=            -722.007773
 Sum of electronic and thermal Free Energies=         -722.050625
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.862             28.471             90.191
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.506
 Vibrational             71.084             22.510             21.398
 Vibration     1          0.596              1.974              4.532
 Vibration     2          0.601              1.959              3.750
 Vibration     3          0.618              1.903              2.678
 Vibration     4          0.627              1.876              2.402
 Vibration     5          0.666              1.753              1.691
 Vibration     6          0.682              1.706              1.517
 Vibration     7          0.729              1.571              1.157
 Vibration     8          0.776              1.444              0.919
 Vibration     9          0.880              1.194              0.598
 Vibration    10          0.951              1.046              0.462
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.738697D-34        -34.131534        -78.590761
 Total V=0       0.300078D+16         15.477235         35.637649
 Vib (Bot)       0.372688D-47        -47.428655       -109.208513
 Vib (Bot)    1  0.357476D+01          0.553247          1.273898
 Vib (Bot)    2  0.239321D+01          0.378981          0.872635
 Vib (Bot)    3  0.135640D+01          0.132388          0.304835
 Vib (Bot)    4  0.116316D+01          0.065640          0.151143
 Vib (Bot)    5  0.761394D+00         -0.118391         -0.272604
 Vib (Bot)    6  0.679059D+00         -0.168092         -0.387047
 Vib (Bot)    7  0.523343D+00         -0.281214         -0.647519
 Vib (Bot)    8  0.428710D+00         -0.367837         -0.846975
 Vib (Bot)    9  0.305838D+00         -0.514508         -1.184699
 Vib (Bot)   10  0.253516D+00         -0.595994         -1.372328
 Vib (V=0)       0.151396D+03          2.180114          5.019897
 Vib (V=0)    1  0.410956D+01          0.613795          1.413316
 Vib (V=0)    2  0.294488D+01          0.469068          1.080069
 Vib (V=0)    3  0.194562D+01          0.289059          0.665582
 Vib (V=0)    4  0.176608D+01          0.247009          0.568760
 Vib (V=0)    5  0.141089D+01          0.149493          0.344221
 Vib (V=0)    6  0.134328D+01          0.128167          0.295115
 Vib (V=0)    7  0.122380D+01          0.087711          0.201961
 Vib (V=0)    8  0.115863D+01          0.063944          0.147237
 Vib (V=0)    9  0.108612D+01          0.035878          0.082612
 Vib (V=0)   10  0.106060D+01          0.025551          0.058833
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.378776D+06          5.578383         12.844701
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  3  3         3  33           2                             1      1     1 11 1 111  11  1                                    
     5  5  4         1  00           6                             8      6     4 44 3 222  11  0  9988 87  6  5  5   4 3 22  11     
     8  0  4         4  54           8                             3      6     8 10 2 741  31  2  4175 07  9  9  2   1 5 85  75 85  
     6  3  1         1  83           3                             7      2     9 31 9 224  92  4  3262 68  8  3  5   2 2 36  30 68  
 
     X  X  X         X  XX           X                             X      X     X XX X XXX  XX  X  XXXX XX  X  X  X   X X XX  XX XX  
           X                                                       X              X             X   XXX                              
           X                                                       X              X                  XX                              
           X                                                       X              X                   X                              
           X                                                       X              X                   X                              
           X                                                       X              X                   X                              
           X                                                       X              X                                                  
           X                                                       X              X                                                  
           X                                                       X              X                                                  
           X                                                       X              X                                                  
           X                                                       X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000029501    0.000006355   -0.000000561
      2       16          -0.000008599   -0.000013766    0.000007358
      3        6           0.000001955    0.000008718   -0.000004327
      4        7          -0.000007692   -0.000006495   -0.000004765
      5        6          -0.000006479   -0.000021123    0.000000419
      6        8          -0.000000134    0.000020853    0.000003991
      7        8          -0.000014743   -0.000005387   -0.000002096
      8        1           0.000002367    0.000004160   -0.000003752
      9        1          -0.000000741   -0.000000809    0.000003140
     10        1          -0.000007104    0.000000818    0.000000712
     11        1           0.000005857    0.000006727    0.000003867
     12        1           0.000003188   -0.000003038   -0.000001393
     13        1           0.000003244   -0.000002210    0.000000339
     14        1          -0.000000621    0.000005197   -0.000002932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000029501 RMS     0.000008321
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.932406D+02 -0.601619D+00 -0.984738D+00
      2  -0.601619D+00  0.773913D+02  0.469592D+00
      3  -0.984738D+00  0.469592D+00  0.613044D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.235242D+00 -0.315680D+01 -0.176510D+01
      2   0.446949D+01 -0.474183D+00  0.348148D+02
      3   0.671753D+01 -0.116593D+02  0.760639D+00
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.924322D+02 -0.510023D+01  0.295631D+01
      2  -0.538223D+02  0.202176D-01 -0.402953D+00
      3  -0.386099D+02  0.508001D+01 -0.255336D+01
      4  -0.824236D+01  0.163002D+02 -0.341917D+01
      5   0.703654D+01 -0.483775D+01  0.663998D+02
      6  -0.143881D+01  0.292061D+01  0.301326D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.982201D+01 -0.304916D+01  0.134377D+01 -0.371914D+01  0.868711D+00
      2  -0.304916D+01  0.200302D-01 -0.621480D+00  0.868711D+00  0.291460D+01
      3   0.134377D+01 -0.621480D+00 -0.863725D+00  0.868874D+00  0.944842D+00
                 6             7             8             9            10 
      1   0.868874D+00  0.206661D+01  0.603878D+00  0.217892D+01  0.103425D+02
      2   0.944842D+00  0.603878D+00  0.226303D+01  0.116595D+01  0.557384D+01
      3  -0.361215D+00  0.217892D+01  0.116595D+01 -0.605040D+01 -0.286042D+01
                11            12            13            14            15 
      1   0.557384D+01 -0.286042D+01  0.876211D+01  0.700885D-01  0.943428D+00
      2  -0.525280D+00  0.113089D+01  0.700885D-01  0.587441D+01 -0.281393D+01
      3   0.113089D+01  0.158506D+01  0.943428D+00 -0.281393D+01  0.188426D+01
                16            17            18            19            20 
      1  -0.452318D+01  0.800155D+00  0.308250D+01  0.401230D+01  0.269582D+01
      2   0.800155D+00 -0.327710D+01  0.849991D+00  0.269582D+01 -0.127928D+01
      3   0.308250D+01  0.849991D+00 -0.104594D+01 -0.433543D+00  0.443043D+00
                21            22            23            24            25 
      1  -0.433543D+00  0.362749D+01  0.489052D+00  0.552283D-01 -0.113635D+01
      2   0.443043D+00  0.489052D+00 -0.273956D+01 -0.523315D+00  0.963052D+00
      3  -0.682330D+00  0.552283D-01 -0.523315D+00  0.629594D+00 -0.374129D+00
                26            27            28            29            30 
      1   0.963052D+00 -0.374129D+00 -0.120366D+01 -0.202593D+01  0.632132D+00
      2  -0.104267D+01 -0.465978D-01 -0.202593D+01 -0.197357D+01  0.128113D+00
      3  -0.465978D-01  0.607156D+01  0.632132D+00  0.128113D+00 -0.189175D+01
                31            32            33            34            35 
      1  -0.146005D+01 -0.229472D+01  0.311707D+00  0.973287D+00  0.323436D+00
      2  -0.229472D+01  0.347736D+01  0.858019D+00  0.323436D+00  0.101382D+01
      3   0.311707D+00  0.858019D+00 -0.113173D+01 -0.210533D+01 -0.112453D+01
                36            37            38            39            40 
      1  -0.210533D+01 -0.308072D+01 -0.240531D+01 -0.693445D-01 -0.137465D+01
      2  -0.112453D+01 -0.240531D+01  0.158143D+01  0.102304D+00  0.320030D+01
      3  -0.294081D+01 -0.693445D-01  0.102304D+00 -0.347241D+00  0.272143D+00
                41            42            43            44            45 
      1   0.320030D+01  0.272143D+00  0.123993D+01  0.328569D+00 -0.266943D+00
      2   0.640719D+01  0.171329D+00  0.328569D+00  0.649107D+00  0.291894D+00
      3   0.171329D+00  0.531571D+00 -0.266943D+00  0.291894D+00 -0.358484D+00
                46            47            48            49            50 
      1  -0.227909D+01 -0.318624D+01 -0.184510D+00 -0.499216D+01 -0.342117D+01
      2  -0.318624D+01 -0.273763D+01 -0.188600D+00 -0.342117D+01 -0.130143D+02
      3  -0.184510D+00 -0.188600D+00 -0.245103D+00 -0.241443D+00 -0.340588D+00
                51            52            53            54            55 
      1  -0.241443D+00 -0.579849D+00 -0.125964D+00 -0.118514D+01 -0.840224D+01
      2  -0.340588D+00 -0.125964D+00 -0.204474D+00 -0.311801D+01  0.207273D+01
      3  -0.246152D+01 -0.118514D+01 -0.311801D+01 -0.218097D+00  0.529935D+00
                56            57            58            59            60 
      1   0.207273D+01  0.529935D+00 -0.193407D+01 -0.430252D+01 -0.510062D-01
      2  -0.268344D+01 -0.194165D+00 -0.430252D+01 -0.109376D+01  0.701761D-01
      3  -0.194165D+00 -0.817865D+00 -0.510062D-01  0.701761D-01  0.438879D+00
                61            62            63            64            65 
      1   0.881078D+00 -0.284082D+00 -0.190821D+01  0.781246D+00 -0.586392D+00
      2  -0.284082D+00  0.469568D-02  0.118862D+01 -0.586392D+00  0.329631D+00
      3  -0.190821D+01  0.118862D+01  0.764687D+00 -0.789212D+00 -0.106314D+00
                66            67            68            69            70 
      1  -0.789212D+00 -0.989379D+00  0.118042D+00  0.721369D-01 -0.231713D+01
      2  -0.106314D+00  0.118042D+00  0.490779D+00 -0.985232D+00 -0.134706D+00
      3   0.712252D+00  0.721369D-01 -0.985232D+00 -0.331636D+00 -0.107795D+00
                71            72            73            74            75 
      1  -0.134706D+00 -0.107795D+00 -0.169124D+00  0.118530D+00  0.965438D+00
      2  -0.139747D+01  0.135847D+00  0.118530D+00 -0.912829D-01  0.223467D+00
      3   0.135847D+00 -0.765280D+01  0.965438D+00  0.223467D+00 -0.601976D+00
                76            77            78            79            80 
      1   0.916305D+00 -0.442903D+00 -0.569024D-02  0.332258D+01  0.247461D+00
      2  -0.442903D+00 -0.646976D+00  0.940050D+00  0.247461D+00  0.108266D+01
      3  -0.569024D-02  0.940050D+00  0.185796D+00 -0.194000D+01 -0.151329D+01
                81            82            83            84            85 
      1  -0.194000D+01 -0.466839D+00 -0.416684D+00 -0.410462D+00 -0.231364D+01
      2  -0.151329D+01 -0.416684D+00 -0.416939D-01  0.115132D+00 -0.960194D+00
      3   0.746524D+01 -0.410462D+00  0.115132D+00  0.110121D+00 -0.631249D-01
                86            87            88            89            90 
      1  -0.960194D+00 -0.631249D-01 -0.171653D+01 -0.272481D+00 -0.398520D+00
      2  -0.717555D+01 -0.413595D+00 -0.272481D+00 -0.150078D+01 -0.112189D+01
      3  -0.413595D+00 -0.840018D+00 -0.398520D+00 -0.112189D+01 -0.823862D-01
                91            92            93            94            95 
      1   0.189337D+01  0.206227D+01 -0.100861D+00  0.559358D+01  0.696192D-02
      2   0.206227D+01  0.582530D+00  0.948809D-01  0.696192D-02  0.499920D+01
      3  -0.100861D+00  0.948809D-01 -0.376228D+00 -0.174246D+00  0.263674D+00
                96            97            98            99           100 
      1  -0.174246D+00 -0.109953D+00 -0.850765D-01 -0.727958D+00  0.193430D+01
      2   0.263674D+00 -0.850765D-01  0.752603D-01  0.618545D+00  0.192793D+01
      3   0.919703D+00 -0.727958D+00  0.618545D+00  0.145721D+00 -0.837787D+00
               101           102           103           104           105 
      1   0.192793D+01 -0.837787D+00  0.246772D+01  0.197826D+01 -0.778291D+00
      2   0.289990D+01 -0.919835D+00  0.197826D+01  0.416348D+01 -0.117587D+01
      3  -0.919835D+00  0.101644D+01 -0.778291D+00 -0.117587D+01  0.139937D+01
               106           107           108           109           110 
      1  -0.224864D+01 -0.111959D+01  0.109604D+01  0.183136D+00  0.655045D+00
      2  -0.111959D+01 -0.252821D+01  0.172547D+01  0.655045D+00  0.882348D+00
      3   0.109604D+01  0.172547D+01 -0.184586D+01  0.717799D+00  0.714465D+00
               111           112           113           114           115 
      1   0.717799D+00  0.624951D+00  0.372273D+00  0.382962D+00  0.194150D+01
      2   0.714465D+00  0.372273D+00  0.141659D+01  0.843909D+00  0.351728D+00
      3   0.114179D+01  0.382962D+00  0.843909D+00  0.868837D+00  0.136633D+01
               116           117           118           119           120 
      1   0.351728D+00  0.136633D+01  0.627680D+01 -0.343646D+01  0.149707D+01
      2   0.232620D+01  0.186884D+01 -0.343646D+01  0.303631D+01 -0.921899D+00
      3   0.186884D+01  0.524773D+01  0.149707D+01 -0.921899D+00  0.126056D+01
               121           122           123           124           125 
      1  -0.520907D+01  0.431782D+01 -0.159268D+01  0.220664D+01 -0.159638D+01
      2   0.431782D+01 -0.507342D+01  0.216053D+01 -0.159638D+01  0.253593D+01
      3  -0.159268D+01  0.216053D+01 -0.173188D+01  0.129023D+01 -0.920834D+00
               126 
      1   0.129023D+01
      2  -0.920834D+00
      3   0.499831D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.104408D+01 -0.134804D+01  0.604777D+00  0.406442D+00  0.549025D+01
      2   0.613483D+01 -0.157773D+01 -0.313768D+01  0.189768D+01 -0.784163D+00
      3   0.579919D+01  0.412899D+01  0.122482D+01  0.124528D+02 -0.319632D+01
                 6             7             8             9            10 
      1  -0.306316D+01  0.537439D+01  0.404313D+01 -0.479079D+01  0.181579D+00
      2  -0.143954D+01 -0.848797D+01 -0.579508D+00 -0.197536D+01 -0.123533D+02
      3  -0.301397D+01 -0.246544D+01 -0.304814D+01 -0.362516D+01 -0.204413D+02
                11            12            13            14            15 
      1   0.170253D+01  0.384958D+00  0.137477D+01  0.954987D+00 -0.586689D+01
      2   0.256701D+01  0.817242D+01  0.771651D+00 -0.804750D+01  0.662899D+01
      3  -0.188283D+01 -0.129781D+01  0.191932D+02 -0.205245D+02  0.761209D+01
                16            17            18            19            20 
      1  -0.511097D+00  0.101758D+02 -0.170419D+01 -0.202542D+01  0.763189D+00
      2  -0.106136D+02  0.335033D+01 -0.137695D+01  0.297542D+00 -0.991919D+00
      3  -0.112037D-01  0.968012D+01 -0.324272D+01  0.204940D+01 -0.572755D+01
                21            22            23            24            25 
      1  -0.814807D+00  0.403550D+00  0.466215D+00 -0.623875D+00 -0.231545D+01
      2   0.284249D+01  0.173990D+01 -0.118503D+01  0.364537D+01 -0.284437D+01
      3   0.633038D+00 -0.303282D+01 -0.226399D+01  0.124818D+00 -0.116147D+00
                26            27            28            29            30 
      1   0.437147D+01 -0.290459D+00 -0.150635D+01 -0.142860D+01  0.590049D+01
      2  -0.103637D+00 -0.423742D+01 -0.160631D-01  0.132355D+01  0.575252D+01
      3   0.238332D+01  0.510587D+00 -0.257825D+01 -0.141761D+02  0.982418D+00
                31            32            33            34            35 
      1  -0.288462D+01 -0.429501D+01 -0.195619D+01  0.571362D+01  0.749485D+01
      2   0.877897D-01  0.192036D+00 -0.132783D+01 -0.208812D+01 -0.306750D-01
      3  -0.257142D-01 -0.128502D+00  0.189111D+01  0.264436D+01  0.220947D+01
                36            37            38            39            40 
      1   0.545263D+01  0.117451D+01  0.724909D+00  0.327657D+00  0.174632D+01
      2   0.255581D+01 -0.295831D+01 -0.121810D+00 -0.665051D+01  0.585131D+00
      3  -0.678215D+01 -0.828131D+01  0.213889D+01 -0.482044D-01 -0.504021D+00
                41            42            43            44            45 
      1  -0.643864D+00  0.963802D+01 -0.153965D+00  0.935277D+01  0.811927D+00
      2   0.154407D+01 -0.248347D+01 -0.191541D+02 -0.159147D+01  0.351175D+01
      3   0.134843D+02 -0.113750D+01  0.787827D+00 -0.199086D+01  0.103365D+01
                46            47            48            49            50 
      1   0.239608D-01  0.159531D+00 -0.305779D+01  0.633678D-01  0.131595D+01
      2   0.127070D+00  0.523679D+00  0.594497D+01 -0.257040D+01 -0.644881D+00
      3  -0.124612D+01 -0.711750D+01 -0.473940D+00  0.112458D+02 -0.238260D+02
                51            52            53            54            55 
      1  -0.114390D+02 -0.572261D+00  0.919183D+00 -0.139879D+00 -0.104784D+01
      2   0.572490D+01  0.308941D+01  0.584970D+01 -0.222294D+00 -0.129774D+00
      3   0.119148D+00 -0.122354D+01  0.220906D-01 -0.582874D+01 -0.503043D+01
                56            57            58            59            60 
      1  -0.956454D+00  0.280825D+01 -0.439253D+00 -0.844993D+00 -0.382915D+01
      2   0.916870D+00  0.954079D+01  0.187540D+01 -0.583909D-01 -0.137818D+01
      3  -0.179394D+02 -0.570025D+00 -0.137623D+02 -0.110080D+02  0.767051D-01
                61            62            63            64            65 
      1   0.783110D+00  0.214161D+01 -0.514088D+00  0.414781D+00 -0.792478D+00
      2   0.674132D+01 -0.163894D+01 -0.291738D+01  0.273602D+01 -0.445512D+00
      3   0.201207D+00  0.161785D+01  0.240247D+01  0.129158D+00 -0.133872D+00
                66            67            68            69            70 
      1   0.702662D-01 -0.302584D+00 -0.521246D+00 -0.204613D+00  0.445853D+00
      2   0.118305D+00 -0.638348D+00  0.766835D+00 -0.356734D+00 -0.378914D+01
      3  -0.326734D+00  0.194778D+01 -0.219667D-02 -0.117061D+00  0.230946D+00
                71            72            73            74            75 
      1   0.253952D+01  0.102570D+01  0.114781D+01 -0.992212D+00 -0.119665D+01
      2   0.720505D-01  0.241632D+01  0.183542D+01  0.674040D+00  0.254609D+01
      3  -0.667428D+00  0.418303D+00  0.135237D+01 -0.186432D+01 -0.145369D+01
                76            77            78            79            80 
      1  -0.775296D+00  0.997657D-02 -0.890438D-01 -0.242106D+01  0.133211D+01
      2   0.684569D-01  0.115834D+01  0.451346D+00 -0.386058D+01 -0.423122D+00
      3  -0.248011D+00  0.263256D+00 -0.505637D+00 -0.393984D+01 -0.477927D+00
                81            82            83            84            85 
      1   0.629208D+01 -0.113859D+01 -0.352316D+00 -0.870389D+00 -0.809744D+00
      2   0.367940D+01  0.809443D-01  0.813906D+00  0.192805D+01  0.113315D+01
      3   0.352417D+01  0.258498D+01 -0.457750D+00 -0.216063D+00  0.541383D+01
                86            87            88            89            90 
      1  -0.369391D+01 -0.269119D+01 -0.927806D+00 -0.117306D+01 -0.757226D-01
      2   0.148721D+01 -0.472963D+00 -0.704348D+00 -0.342767D+00 -0.778349D+00
      3   0.632701D+01  0.995957D+00  0.242397D+01  0.177808D+01  0.153143D+01
                91            92            93            94            95 
      1   0.716428D+00  0.747201D+00  0.777609D+00  0.568539D+00  0.106653D+01
      2  -0.889086D+00 -0.846135D+00 -0.161855D+01 -0.727657D+00 -0.116867D+01
      3   0.881723D+01  0.106594D+02  0.186332D+00  0.141051D+02  0.191496D+02
                96            97            98            99           100 
      1  -0.118410D+01  0.108362D+01  0.101180D+01  0.128727D+00  0.225515D+01
      2  -0.263713D+01 -0.184174D+01 -0.194531D+01 -0.891320D-01  0.162207D+01
      3   0.759107D+00 -0.348070D+00 -0.325929D+00  0.311913D-01  0.681471D+01
               101           102           103           104           105 
      1   0.198009D+01 -0.339401D+01  0.219639D+01  0.268128D+01 -0.322655D+01
      2  -0.251856D+00 -0.153921D+00  0.355313D+00  0.715298D+00  0.562718D+00
      3   0.396704D+01 -0.228863D+01  0.783863D+01  0.455549D+01 -0.275747D+01
               106           107           108           109           110 
      1  -0.329001D+01 -0.242529D+01  0.364975D+01 -0.151361D+01 -0.574193D+00
      2  -0.222321D+01  0.152672D+00 -0.266353D+00 -0.199315D+01  0.375479D+00
      3  -0.660629D+01 -0.360703D+01  0.346058D+01  0.229476D+01  0.780021D+00
               111           112           113           114           115 
      1  -0.328220D+01 -0.413710D+00 -0.179596D+01 -0.215418D+01 -0.388520D+01
      2  -0.596450D+00 -0.829401D-02 -0.439137D+00  0.368784D+00 -0.316132D+01
      3   0.127110D+01  0.221763D+01  0.543107D+00  0.987737D+00  0.471339D+01
               116           117           118           119           120 
      1  -0.200256D+01 -0.108724D+02  0.273517D+00  0.366836D+00  0.174184D+01
      2  -0.351025D+00 -0.211015D+01  0.501343D+01 -0.272471D+01  0.596342D+01
      3   0.130074D+01  0.461806D+01  0.803670D+01 -0.110709D+02  0.214267D+01
               121           122           123           124           125 
      1  -0.641870D+00 -0.425050D+00 -0.396203D+01  0.375174D+00  0.914672D+00
      2  -0.456976D+01  0.646397D+01 -0.728627D+01  0.231793D+01 -0.211728D+01
      3  -0.102220D+02  0.163256D+02 -0.552773D+01  0.370884D+01 -0.887434D+01
               126 
      1   0.126141D+01
      2   0.230282D+01
      3   0.194832D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.460619D+02 -0.598219D+01  0.258575D+01 -0.109137D+02  0.973597D+01
      2   0.259117D+02  0.321270D+01 -0.319234D+01  0.630560D+01 -0.129905D+02
      3   0.201502D+02  0.276949D+01  0.606588D+00  0.460814D+01  0.325455D+01
      4  -0.627939D+01 -0.732595D+01 -0.245466D+01  0.681732D+01  0.220158D+01
      5   0.827934D+01 -0.198741D+01 -0.118568D+02  0.540038D+01  0.994456D+00
      6  -0.274733D+01  0.222969D+01 -0.149499D+01  0.134561D+01 -0.420102D+01
                 6             7             8             9            10 
      1   0.695632D+01  0.547732D+01  0.628396D+01  0.168972D+02  0.685149D+02
      2  -0.611440D+01 -0.727245D+01 -0.607213D+01 -0.275141D+01 -0.405090D+02
      3  -0.841929D+00  0.179513D+01 -0.211823D+00 -0.141458D+02 -0.280059D+02
      4   0.689763D+00  0.389760D+01  0.551873D+01  0.154511D+01  0.300777D+02
      5  -0.452164D+01  0.899416D+01  0.228788D+01 -0.407074D+01 -0.185121D+02
      6   0.274328D+01 -0.316460D+01  0.159857D+01  0.576962D+01  0.430467D+01
                11            12            13            14            15 
      1   0.277202D+02 -0.160352D+02  0.386223D+02 -0.114999D+02  0.317946D+00
      2  -0.140184D+02  0.604745D+01 -0.200528D+02  0.136423D+02  0.318849D+01
      3  -0.137018D+02  0.998773D+01 -0.185696D+02 -0.214241D+01 -0.350644D+01
      4   0.746957D+01  0.839626D+01  0.996444D+01  0.303576D+02 -0.163208D+02
      5   0.749039D+01  0.236987D+02  0.694594D+01 -0.157205D+02  0.110643D+02
      6  -0.209871D+01  0.617328D+00 -0.441059D+01  0.848124D+01  0.153961D+02
                16            17            18            19            20 
      1  -0.197914D+02 -0.391085D+00 -0.323895D+01  0.904180D+00 -0.205555D+01
      2   0.806158D+01 -0.123285D-02 -0.182029D+02  0.217450D+01  0.151537D+01
      3   0.117299D+02  0.392318D+00  0.214419D+02 -0.307868D+01  0.540177D+00
      4   0.850787D+01 -0.183564D+02  0.500176D+01 -0.435988D+01  0.485970D+01
      5   0.293761D+02  0.602225D+01 -0.339145D+01  0.741574D+00  0.514521D+00
      6   0.500252D+00  0.123373D+02  0.616153D+01  0.576687D+00 -0.166945D+01
                21            22            23            24            25 
      1  -0.164281D+01  0.626653D+01  0.468008D+01  0.879230D+00 -0.610171D+01
      2  -0.426912D+00 -0.281794D+01 -0.692949D+01 -0.534755D-01  0.273885D+01
      3   0.206972D+01 -0.344858D+01  0.224941D+01 -0.825755D+00  0.336286D+01
      4   0.284491D+00 -0.766948D+01  0.695740D+01  0.772509D+00 -0.163541D+01
      5   0.134896D+01  0.553494D+00  0.116941D+01  0.429356D+01 -0.970359D+00
      6  -0.339973D-01 -0.166019D+01 -0.101194D+00 -0.312952D+01  0.389677D+00
                26            27            28            29            30 
      1  -0.321160D+00  0.752773D+01  0.178387D+02  0.677782D+01  0.783964D+00
      2  -0.259321D+01  0.876663D+01 -0.140242D+02 -0.106152D+02  0.278320D+01
      3   0.291437D+01 -0.162944D+02 -0.381455D+01  0.383736D+01 -0.356717D+01
      4  -0.163182D+01  0.412302D+00 -0.411236D+01 -0.247350D+01  0.168557D+01
      5  -0.592042D+00 -0.220563D+01  0.386165D+00  0.103961D+01  0.465739D+01
      6   0.103366D+01  0.132822D+01  0.320238D+01  0.294010D+01 -0.106380D+02
                31            32            33            34            35 
      1   0.224991D+01 -0.132964D+02 -0.269296D+01 -0.189957D+01 -0.140686D+01
      2  -0.769701D+01  0.213259D+02  0.496218D+01  0.437244D+01  0.570889D+01
      3   0.544710D+01 -0.802946D+01 -0.226922D+01 -0.247288D+01 -0.430203D+01
      4   0.253499D+01 -0.116577D+02  0.560696D+00  0.253423D+01  0.170458D+01
      5   0.657563D+00 -0.346041D+00 -0.292591D+01  0.349116D+01 -0.263069D+01
      6   0.282837D+01  0.645139D+01  0.671527D+00 -0.105841D+02 -0.407778D+01
                36            37            38            39            40 
      1   0.505679D+01 -0.697357D+01  0.134219D+02  0.712925D+00 -0.214478D+01
      2  -0.382432D+01  0.193772D+01 -0.120098D+02 -0.263229D+01 -0.365045D+01
      3  -0.123247D+01  0.503585D+01 -0.141212D+01  0.191936D+01  0.579523D+01
      4  -0.794309D+01  0.842992D+01 -0.161767D+02 -0.191988D+01 -0.265345D+02
      5   0.877742D-01 -0.449563D+00 -0.258365D+01 -0.961678D+01 -0.402654D+01
      6  -0.864509D+01 -0.630641D+00 -0.397668D+00  0.141487D+01 -0.101172D+01
                41            42            43            44            45 
      1   0.494854D+01  0.812904D+00  0.573601D+01 -0.284764D+01 -0.500611D+01
      2  -0.172440D+02  0.923098D+00 -0.471618D+01  0.112162D+01 -0.593027D+01
      3   0.122955D+02 -0.173600D+01 -0.101983D+01  0.172602D+01  0.109364D+02
      4  -0.297781D+02 -0.788432D+00 -0.262481D+01  0.184250D+01 -0.218152D+01
      5  -0.153868D+01 -0.331959D+01  0.246807D+01 -0.184867D+01  0.406588D+01
      6  -0.254766D+01 -0.137030D+02 -0.194918D+00  0.364437D+01 -0.835017D+00
                46            47            48            49            50 
      1   0.130218D+02  0.654836D+01  0.116945D+00  0.118580D+02 -0.216164D+02
      2  -0.253357D+01  0.252620D+01  0.278329D+00  0.222027D+01  0.425105D+02
      3  -0.104883D+02 -0.907456D+01 -0.395275D+00 -0.140783D+02 -0.208941D+02
      4   0.206170D+02  0.252062D+02  0.172652D+01  0.302665D+02  0.577294D+02
      5   0.177242D+01  0.203805D+01  0.962979D+01  0.219116D+01  0.279071D+01
      6   0.955513D+00  0.858311D+00  0.405087D+01  0.169862D+01  0.257056D+01
                51            52            53            54            55 
      1  -0.179127D+01 -0.717972D+00 -0.513504D+00 -0.358594D+01  0.556906D+02
      2   0.411806D+00  0.911577D+00 -0.210937D+00  0.256750D+01 -0.332156D+02
      3   0.137947D+01 -0.193605D+00  0.724441D+00  0.101844D+01 -0.224750D+02
      4   0.209833D+01  0.856060D+00  0.448891D+00  0.135915D+02 -0.226799D+02
      5   0.116518D+02  0.102808D+02  0.137326D+02  0.127649D+01 -0.306371D+01
      6   0.173601D+02  0.452815D+01  0.138456D+02  0.131764D+01  0.635468D+00
                56            57            58            59            60 
      1  -0.968341D+01 -0.135082D+01  0.718094D+01  0.134449D+02 -0.710864D+00
      2   0.266346D+01  0.206355D+01 -0.776318D+01 -0.548632D+01 -0.153404D-01
      3   0.701995D+01 -0.712727D+00  0.582240D+00 -0.795859D+01  0.726205D+00
      4   0.223446D+02  0.195608D+01  0.210570D+02 -0.323080D+01 -0.127014D+01
      5   0.158184D+01  0.177149D+02 -0.248314D+00 -0.146574D+01 -0.418574D+01
      6  -0.343913D+00 -0.479855D+01 -0.829225D+00  0.745309D+00  0.759950D+01
                61            62            63            64            65 
      1  -0.252770D+01  0.122055D+01  0.674772D+01  0.128476D+01  0.127282D+00
      2   0.248458D+01 -0.369066D+00 -0.866152D+01 -0.385937D+01 -0.895269D-01
      3   0.431220D-01 -0.851483D+00  0.191381D+01  0.257461D+01 -0.377554D-01
      4   0.186569D+01 -0.181793D+01 -0.626719D+01 -0.284881D+00  0.258033D+00
      5   0.163470D+02 -0.691918D+01 -0.574364D+01 -0.170256D+00 -0.359779D+00
      6  -0.228009D+01  0.529173D+01  0.110730D+01 -0.448971D+00  0.371410D+00
                66            67            68            69            70 
      1   0.119991D+01  0.541640D+00 -0.456751D+01 -0.292504D+00  0.963434D+00
      2   0.584625D+00  0.383408D+00  0.755445D+00 -0.933257D+00  0.106628D+01
      3  -0.178453D+01 -0.925048D+00  0.381206D+01  0.122576D+01 -0.202972D+01
      4  -0.559400D+00  0.213265D+01 -0.818602D+00  0.302503D+00  0.129831D+01
      5   0.398925D+01  0.120765D+00  0.967169D-01 -0.383114D+00  0.355766D+01
      6   0.391063D+00  0.387152D+00  0.454531D+00  0.638050D+01  0.888203D-01
                71            72            73            74            75 
      1   0.174928D+01 -0.187027D+02  0.209141D+01 -0.371905D+00  0.362700D+01
      2  -0.932183D+00 -0.126935D+02 -0.446004D+01 -0.462773D-01  0.938978D+00
      3  -0.817093D+00  0.313963D+02  0.236863D+01  0.418182D+00 -0.456598D+01
      4   0.927317D+00 -0.400306D+00  0.264422D+00  0.257837D+01 -0.796558D+00
      5   0.660113D-01  0.127049D+01 -0.236362D+01 -0.503181D-01  0.777801D+01
      6   0.370483D+01 -0.269687D+01 -0.733245D+00 -0.117367D+01  0.132632D+01
                76            77            78            79            80 
      1   0.235193D+01 -0.514278D+01  0.209315D+01  0.125128D+02  0.582271D+01
      2  -0.698844D+00  0.241872D+01 -0.157846D+01 -0.180245D+01 -0.126212D+01
      3  -0.165309D+01  0.272405D+01 -0.514697D+00 -0.107103D+02 -0.456060D+01
      4   0.199986D+00 -0.731588D-01  0.865745D+00 -0.189578D+01  0.363651D+00
      5  -0.449637D+00  0.867305D+00  0.631572D+00  0.143302D+01 -0.221865D+01
      6  -0.112755D+01 -0.234996D+01  0.482720D+01  0.286077D+01  0.555634D+01
                81            82            83            84            85 
      1  -0.259096D+02  0.243159D+01 -0.113203D+01 -0.104977D+00 -0.865075D+01
      2  -0.607096D+01  0.116799D+01  0.194573D+01  0.811088D+00  0.796968D+01
      3   0.319806D+02 -0.359958D+01 -0.813704D+00 -0.706111D+00  0.681066D+00
      4  -0.805239D+00  0.198263D+01  0.522864D+01  0.121618D+01  0.232704D+01
      5   0.422024D+01  0.512172D+00  0.766273D+00  0.243080D+01 -0.402697D+00
      6  -0.118411D+02  0.133262D+01  0.133780D+00  0.110284D+00  0.193810D-01
                86            87            88            89            90 
      1  -0.205462D+02 -0.533028D+00 -0.419721D+01 -0.411014D+01 -0.491998D+01
      2   0.293629D+02  0.230485D+01  0.372215D+01  0.541756D+01  0.331292D+01
      3  -0.881667D+01 -0.177182D+01  0.475059D+00 -0.130742D+01  0.160706D+01
      4  -0.727760D+01  0.225428D+00  0.544395D+00 -0.230264D+01 -0.105371D+01
      5   0.106833D+00 -0.824892D+00  0.453299D+00 -0.130430D+01 -0.927987D+00
      6   0.644179D+00  0.372931D+01  0.110082D+01  0.525638D+01  0.116341D+01
                91            92            93            94            95 
      1  -0.143927D+02 -0.468418D+01  0.118107D+00 -0.185569D+02 -0.685842D+01
      2   0.116482D+02  0.160870D+01 -0.896072D-01  0.962511D+01  0.108590D+02
      3   0.274445D+01  0.307548D+01 -0.284998D-01  0.893179D+01 -0.400059D+01
      4  -0.345321D+01 -0.117910D+01 -0.396809D+00  0.839878D+01 -0.210357D+02
      5   0.912556D+00  0.123103D+00 -0.211880D+01  0.159586D+01 -0.448966D+00
      6  -0.123190D+00 -0.140063D+00 -0.145571D+01 -0.300747D+00  0.763257D+00
                96            97            98            99           100 
      1   0.248977D+00  0.631000D+00 -0.807591D-01 -0.666552D+00 -0.297018D+01
      2  -0.114740D+00 -0.318312D+00 -0.124970D-01  0.358595D-01  0.637987D+01
      3  -0.134237D+00 -0.312688D+00  0.932560D-01  0.630693D+00 -0.340969D+01
      4  -0.105661D+01  0.252596D-01 -0.286056D+00 -0.311087D+01  0.628670D+01
      5  -0.468175D+01  0.347486D+01 -0.278533D+01 -0.401645D+00 -0.201108D+01
      6   0.199260D+01 -0.200094D+01  0.285197D+01  0.221927D+00 -0.527018D+01
               101           102           103           104           105 
      1  -0.779861D+01  0.187502D+01 -0.516556D+01 -0.119252D+02  0.383833D+01
      2   0.121416D+02 -0.355704D+01  0.840053D+01  0.186076D+02 -0.622451D+01
      3  -0.434296D+01  0.168202D+01 -0.323497D+01 -0.668242D+01  0.238618D+01
      4   0.894847D+01 -0.371167D+01  0.836887D+01  0.759838D+01 -0.303033D+01
      5  -0.213523D+01  0.193022D+01 -0.482818D+00 -0.150127D+01  0.155700D+01
      6  -0.577577D+01  0.605674D+01 -0.477534D+01 -0.853863D+01  0.680855D+01
               106           107           108           109           110 
      1   0.280862D+01  0.756187D+01 -0.668563D+01 -0.159274D+01 -0.367433D+01
      2  -0.400111D+01 -0.898381D+01  0.504778D+01  0.112163D+01  0.402137D+01
      3   0.119249D+01  0.142195D+01  0.163785D+01  0.471111D+00 -0.347040D+00
      4  -0.492801D+01 -0.412180D+01  0.450631D+01  0.105085D+01  0.353643D+01
      5   0.207975D+01  0.199203D+01 -0.219986D+01  0.130359D+01  0.126478D+01
      6   0.611992D+01  0.105029D+02 -0.856252D+01  0.270822D+01  0.321288D+01
               111           112           113           114           115 
      1  -0.238225D+01 -0.637567D+00 -0.422353D+01 -0.255743D+01 -0.150271D+01
      2   0.102989D+01  0.107526D+01  0.477136D+01  0.318904D+01 -0.440714D+00
      3   0.135237D+01 -0.437696D+00 -0.547832D+00 -0.631614D+00  0.194342D+01
      4   0.252675D+01  0.351992D+01  0.249922D+01  0.180139D+01  0.427904D+01
      5   0.189053D+01  0.219829D+00  0.106281D+01  0.152784D+01  0.221071D+01
      6   0.597023D+01  0.220429D+01  0.397408D+01  0.598485D+01  0.584975D+01
               116           117           118           119           120 
      1  -0.687438D+01 -0.106625D+02  0.345338D+02 -0.200156D+02  0.918345D+01
      2   0.514888D+01 -0.375874D+00 -0.139002D+02  0.754520D+01 -0.398243D+01
      3   0.172550D+01  0.110384D+02 -0.206335D+02  0.124704D+02 -0.520101D+01
      4   0.213176D+01  0.403614D+01 -0.281413D+02  0.241165D+02 -0.748329D+01
      5   0.106134D+01  0.209412D+01  0.116778D+02 -0.723259D+01  0.982816D+01
      6   0.929966D+01  0.195725D+02 -0.376200D+01  0.185307D+01 -0.151643D+01
               121           122           123           124           125 
      1  -0.226009D+02  0.152727D+02 -0.688187D+01  0.926562D+01 -0.640590D+01
      2   0.589818D+01  0.158498D+01  0.680829D+00 -0.414976D+01  0.272718D+01
      3   0.167027D+02 -0.168577D+02  0.620104D+01 -0.511585D+01  0.367872D+01
      4   0.318570D+02 -0.340736D+02  0.141652D+02 -0.127244D+02  0.155792D+02
      5  -0.120750D+02  0.139329D+02 -0.988343D+01  0.100443D+02 -0.746489D+01
      6   0.464720D+01 -0.587648D+01  0.464336D+01 -0.381515D+01  0.654577D+01
               126 
      1   0.227907D+01
      2  -0.208942D+01
      3  -0.189644D+00
      4  -0.733120D+01
      5   0.494122D+01
      6  -0.359196D+01
 Leave Link  716 at Thu Aug 12 20:33:23 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.932406D+02 -0.601619D+00 -0.984738D+00
      2  -0.601619D+00  0.773913D+02  0.469592D+00
      3  -0.984738D+00  0.469592D+00  0.613044D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.235242D+00 -0.315680D+01 -0.176510D+01
      2   0.446949D+01 -0.474183D+00  0.348148D+02
      3   0.671753D+01 -0.116593D+02  0.760639D+00
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.924322D+02 -0.510023D+01  0.295631D+01
      2  -0.538223D+02  0.202176D-01 -0.402953D+00
      3  -0.386099D+02  0.508001D+01 -0.255336D+01
      4  -0.824236D+01  0.163002D+02 -0.341917D+01
      5   0.703654D+01 -0.483775D+01  0.663998D+02
      6  -0.143881D+01  0.292061D+01  0.301326D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.982201D+01 -0.304916D+01  0.134377D+01 -0.371914D+01  0.868711D+00
      2  -0.304916D+01  0.200302D-01 -0.621480D+00  0.868711D+00  0.291460D+01
      3   0.134377D+01 -0.621480D+00 -0.863725D+00  0.868874D+00  0.944842D+00
                 6             7             8             9            10 
      1   0.868874D+00  0.206661D+01  0.603878D+00  0.217892D+01  0.103425D+02
      2   0.944842D+00  0.603878D+00  0.226303D+01  0.116595D+01  0.557384D+01
      3  -0.361215D+00  0.217892D+01  0.116595D+01 -0.605040D+01 -0.286042D+01
                11            12            13            14            15 
      1   0.557384D+01 -0.286042D+01  0.876211D+01  0.700885D-01  0.943428D+00
      2  -0.525280D+00  0.113089D+01  0.700885D-01  0.587441D+01 -0.281393D+01
      3   0.113089D+01  0.158506D+01  0.943428D+00 -0.281393D+01  0.188426D+01
                16            17            18            19            20 
      1  -0.452318D+01  0.800155D+00  0.308250D+01  0.401230D+01  0.269582D+01
      2   0.800155D+00 -0.327710D+01  0.849991D+00  0.269582D+01 -0.127928D+01
      3   0.308250D+01  0.849991D+00 -0.104594D+01 -0.433543D+00  0.443043D+00
                21            22            23            24            25 
      1  -0.433543D+00  0.362749D+01  0.489052D+00  0.552283D-01 -0.113635D+01
      2   0.443043D+00  0.489052D+00 -0.273956D+01 -0.523315D+00  0.963052D+00
      3  -0.682330D+00  0.552283D-01 -0.523315D+00  0.629594D+00 -0.374129D+00
                26            27            28            29            30 
      1   0.963052D+00 -0.374129D+00 -0.120366D+01 -0.202593D+01  0.632132D+00
      2  -0.104267D+01 -0.465978D-01 -0.202593D+01 -0.197357D+01  0.128113D+00
      3  -0.465978D-01  0.607156D+01  0.632132D+00  0.128113D+00 -0.189175D+01
                31            32            33            34            35 
      1  -0.146005D+01 -0.229472D+01  0.311707D+00  0.973287D+00  0.323436D+00
      2  -0.229472D+01  0.347736D+01  0.858019D+00  0.323436D+00  0.101382D+01
      3   0.311707D+00  0.858019D+00 -0.113173D+01 -0.210533D+01 -0.112453D+01
                36            37            38            39            40 
      1  -0.210533D+01 -0.308072D+01 -0.240531D+01 -0.693445D-01 -0.137465D+01
      2  -0.112453D+01 -0.240531D+01  0.158143D+01  0.102304D+00  0.320030D+01
      3  -0.294081D+01 -0.693445D-01  0.102304D+00 -0.347241D+00  0.272143D+00
                41            42            43            44            45 
      1   0.320030D+01  0.272143D+00  0.123993D+01  0.328569D+00 -0.266943D+00
      2   0.640719D+01  0.171329D+00  0.328569D+00  0.649107D+00  0.291894D+00
      3   0.171329D+00  0.531571D+00 -0.266943D+00  0.291894D+00 -0.358484D+00
                46            47            48            49            50 
      1  -0.227909D+01 -0.318624D+01 -0.184510D+00 -0.499216D+01 -0.342117D+01
      2  -0.318624D+01 -0.273763D+01 -0.188600D+00 -0.342117D+01 -0.130143D+02
      3  -0.184510D+00 -0.188600D+00 -0.245103D+00 -0.241443D+00 -0.340588D+00
                51            52            53            54            55 
      1  -0.241443D+00 -0.579849D+00 -0.125964D+00 -0.118514D+01 -0.840224D+01
      2  -0.340588D+00 -0.125964D+00 -0.204474D+00 -0.311801D+01  0.207273D+01
      3  -0.246152D+01 -0.118514D+01 -0.311801D+01 -0.218097D+00  0.529935D+00
                56            57            58            59            60 
      1   0.207273D+01  0.529935D+00 -0.193407D+01 -0.430252D+01 -0.510062D-01
      2  -0.268344D+01 -0.194165D+00 -0.430252D+01 -0.109376D+01  0.701761D-01
      3  -0.194165D+00 -0.817865D+00 -0.510062D-01  0.701761D-01  0.438879D+00
                61            62            63            64            65 
      1   0.881078D+00 -0.284082D+00 -0.190821D+01  0.781246D+00 -0.586392D+00
      2  -0.284082D+00  0.469568D-02  0.118862D+01 -0.586392D+00  0.329631D+00
      3  -0.190821D+01  0.118862D+01  0.764687D+00 -0.789212D+00 -0.106314D+00
                66            67            68            69            70 
      1  -0.789212D+00 -0.989379D+00  0.118042D+00  0.721369D-01 -0.231713D+01
      2  -0.106314D+00  0.118042D+00  0.490779D+00 -0.985232D+00 -0.134706D+00
      3   0.712252D+00  0.721369D-01 -0.985232D+00 -0.331636D+00 -0.107795D+00
                71            72            73            74            75 
      1  -0.134706D+00 -0.107795D+00 -0.169124D+00  0.118530D+00  0.965438D+00
      2  -0.139747D+01  0.135847D+00  0.118530D+00 -0.912829D-01  0.223467D+00
      3   0.135847D+00 -0.765280D+01  0.965438D+00  0.223467D+00 -0.601976D+00
                76            77            78            79            80 
      1   0.916305D+00 -0.442903D+00 -0.569024D-02  0.332258D+01  0.247461D+00
      2  -0.442903D+00 -0.646976D+00  0.940050D+00  0.247461D+00  0.108266D+01
      3  -0.569024D-02  0.940050D+00  0.185796D+00 -0.194000D+01 -0.151329D+01
                81            82            83            84            85 
      1  -0.194000D+01 -0.466839D+00 -0.416684D+00 -0.410462D+00 -0.231364D+01
      2  -0.151329D+01 -0.416684D+00 -0.416939D-01  0.115132D+00 -0.960194D+00
      3   0.746524D+01 -0.410462D+00  0.115132D+00  0.110121D+00 -0.631249D-01
                86            87            88            89            90 
      1  -0.960194D+00 -0.631249D-01 -0.171653D+01 -0.272481D+00 -0.398520D+00
      2  -0.717555D+01 -0.413595D+00 -0.272481D+00 -0.150078D+01 -0.112189D+01
      3  -0.413595D+00 -0.840018D+00 -0.398520D+00 -0.112189D+01 -0.823862D-01
                91            92            93            94            95 
      1   0.189337D+01  0.206227D+01 -0.100861D+00  0.559358D+01  0.696192D-02
      2   0.206227D+01  0.582530D+00  0.948809D-01  0.696192D-02  0.499920D+01
      3  -0.100861D+00  0.948809D-01 -0.376228D+00 -0.174246D+00  0.263674D+00
                96            97            98            99           100 
      1  -0.174246D+00 -0.109953D+00 -0.850765D-01 -0.727958D+00  0.193430D+01
      2   0.263674D+00 -0.850765D-01  0.752603D-01  0.618545D+00  0.192793D+01
      3   0.919703D+00 -0.727958D+00  0.618545D+00  0.145721D+00 -0.837787D+00
               101           102           103           104           105 
      1   0.192793D+01 -0.837787D+00  0.246772D+01  0.197826D+01 -0.778291D+00
      2   0.289990D+01 -0.919835D+00  0.197826D+01  0.416348D+01 -0.117587D+01
      3  -0.919835D+00  0.101644D+01 -0.778291D+00 -0.117587D+01  0.139937D+01
               106           107           108           109           110 
      1  -0.224864D+01 -0.111959D+01  0.109604D+01  0.183136D+00  0.655045D+00
      2  -0.111959D+01 -0.252821D+01  0.172547D+01  0.655045D+00  0.882348D+00
      3   0.109604D+01  0.172547D+01 -0.184586D+01  0.717799D+00  0.714465D+00
               111           112           113           114           115 
      1   0.717799D+00  0.624951D+00  0.372273D+00  0.382962D+00  0.194150D+01
      2   0.714465D+00  0.372273D+00  0.141659D+01  0.843909D+00  0.351728D+00
      3   0.114179D+01  0.382962D+00  0.843909D+00  0.868837D+00  0.136633D+01
               116           117           118           119           120 
      1   0.351728D+00  0.136633D+01  0.627680D+01 -0.343646D+01  0.149707D+01
      2   0.232620D+01  0.186884D+01 -0.343646D+01  0.303631D+01 -0.921899D+00
      3   0.186884D+01  0.524773D+01  0.149707D+01 -0.921899D+00  0.126056D+01
               121           122           123           124           125 
      1  -0.520907D+01  0.431782D+01 -0.159268D+01  0.220664D+01 -0.159638D+01
      2   0.431782D+01 -0.507342D+01  0.216053D+01 -0.159638D+01  0.253593D+01
      3  -0.159268D+01  0.216053D+01 -0.173188D+01  0.129023D+01 -0.920834D+00
               126 
      1   0.129023D+01
      2  -0.920834D+00
      3   0.499831D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.104408D+01 -0.134804D+01  0.604777D+00  0.406442D+00  0.549025D+01
      2   0.613483D+01 -0.157773D+01 -0.313768D+01  0.189768D+01 -0.784163D+00
      3   0.579919D+01  0.412899D+01  0.122482D+01  0.124528D+02 -0.319632D+01
                 6             7             8             9            10 
      1  -0.306316D+01  0.537439D+01  0.404313D+01 -0.479079D+01  0.181579D+00
      2  -0.143954D+01 -0.848797D+01 -0.579508D+00 -0.197536D+01 -0.123533D+02
      3  -0.301397D+01 -0.246544D+01 -0.304814D+01 -0.362516D+01 -0.204413D+02
                11            12            13            14            15 
      1   0.170253D+01  0.384958D+00  0.137477D+01  0.954987D+00 -0.586689D+01
      2   0.256701D+01  0.817242D+01  0.771651D+00 -0.804750D+01  0.662899D+01
      3  -0.188283D+01 -0.129781D+01  0.191932D+02 -0.205245D+02  0.761209D+01
                16            17            18            19            20 
      1  -0.511097D+00  0.101758D+02 -0.170419D+01 -0.202542D+01  0.763189D+00
      2  -0.106136D+02  0.335033D+01 -0.137695D+01  0.297542D+00 -0.991919D+00
      3  -0.112037D-01  0.968012D+01 -0.324272D+01  0.204940D+01 -0.572755D+01
                21            22            23            24            25 
      1  -0.814807D+00  0.403550D+00  0.466215D+00 -0.623875D+00 -0.231545D+01
      2   0.284249D+01  0.173990D+01 -0.118503D+01  0.364537D+01 -0.284437D+01
      3   0.633038D+00 -0.303282D+01 -0.226399D+01  0.124818D+00 -0.116147D+00
                26            27            28            29            30 
      1   0.437147D+01 -0.290459D+00 -0.150635D+01 -0.142860D+01  0.590049D+01
      2  -0.103637D+00 -0.423742D+01 -0.160631D-01  0.132355D+01  0.575252D+01
      3   0.238332D+01  0.510587D+00 -0.257825D+01 -0.141761D+02  0.982418D+00
                31            32            33            34            35 
      1  -0.288462D+01 -0.429501D+01 -0.195619D+01  0.571362D+01  0.749485D+01
      2   0.877897D-01  0.192036D+00 -0.132783D+01 -0.208812D+01 -0.306750D-01
      3  -0.257142D-01 -0.128502D+00  0.189111D+01  0.264436D+01  0.220947D+01
                36            37            38            39            40 
      1   0.545263D+01  0.117451D+01  0.724909D+00  0.327657D+00  0.174632D+01
      2   0.255581D+01 -0.295831D+01 -0.121810D+00 -0.665051D+01  0.585131D+00
      3  -0.678215D+01 -0.828131D+01  0.213889D+01 -0.482044D-01 -0.504021D+00
                41            42            43            44            45 
      1  -0.643864D+00  0.963802D+01 -0.153965D+00  0.935277D+01  0.811927D+00
      2   0.154407D+01 -0.248347D+01 -0.191541D+02 -0.159147D+01  0.351175D+01
      3   0.134843D+02 -0.113750D+01  0.787827D+00 -0.199086D+01  0.103365D+01
                46            47            48            49            50 
      1   0.239608D-01  0.159531D+00 -0.305779D+01  0.633678D-01  0.131595D+01
      2   0.127070D+00  0.523679D+00  0.594497D+01 -0.257040D+01 -0.644881D+00
      3  -0.124612D+01 -0.711750D+01 -0.473940D+00  0.112458D+02 -0.238260D+02
                51            52            53            54            55 
      1  -0.114390D+02 -0.572261D+00  0.919183D+00 -0.139879D+00 -0.104784D+01
      2   0.572490D+01  0.308941D+01  0.584970D+01 -0.222294D+00 -0.129774D+00
      3   0.119148D+00 -0.122354D+01  0.220906D-01 -0.582874D+01 -0.503043D+01
                56            57            58            59            60 
      1  -0.956454D+00  0.280825D+01 -0.439253D+00 -0.844993D+00 -0.382915D+01
      2   0.916870D+00  0.954079D+01  0.187540D+01 -0.583909D-01 -0.137818D+01
      3  -0.179394D+02 -0.570025D+00 -0.137623D+02 -0.110080D+02  0.767051D-01
                61            62            63            64            65 
      1   0.783110D+00  0.214161D+01 -0.514088D+00  0.414781D+00 -0.792478D+00
      2   0.674132D+01 -0.163894D+01 -0.291738D+01  0.273602D+01 -0.445512D+00
      3   0.201207D+00  0.161785D+01  0.240247D+01  0.129158D+00 -0.133872D+00
                66            67            68            69            70 
      1   0.702662D-01 -0.302584D+00 -0.521246D+00 -0.204613D+00  0.445853D+00
      2   0.118305D+00 -0.638348D+00  0.766835D+00 -0.356734D+00 -0.378914D+01
      3  -0.326734D+00  0.194778D+01 -0.219667D-02 -0.117061D+00  0.230946D+00
                71            72            73            74            75 
      1   0.253952D+01  0.102570D+01  0.114781D+01 -0.992212D+00 -0.119665D+01
      2   0.720505D-01  0.241632D+01  0.183542D+01  0.674040D+00  0.254609D+01
      3  -0.667428D+00  0.418303D+00  0.135237D+01 -0.186432D+01 -0.145369D+01
                76            77            78            79            80 
      1  -0.775296D+00  0.997657D-02 -0.890438D-01 -0.242106D+01  0.133211D+01
      2   0.684569D-01  0.115834D+01  0.451346D+00 -0.386058D+01 -0.423122D+00
      3  -0.248011D+00  0.263256D+00 -0.505637D+00 -0.393984D+01 -0.477927D+00
                81            82            83            84            85 
      1   0.629208D+01 -0.113859D+01 -0.352316D+00 -0.870389D+00 -0.809744D+00
      2   0.367940D+01  0.809443D-01  0.813906D+00  0.192805D+01  0.113315D+01
      3   0.352417D+01  0.258498D+01 -0.457750D+00 -0.216063D+00  0.541383D+01
                86            87            88            89            90 
      1  -0.369391D+01 -0.269119D+01 -0.927806D+00 -0.117306D+01 -0.757226D-01
      2   0.148721D+01 -0.472963D+00 -0.704348D+00 -0.342767D+00 -0.778349D+00
      3   0.632701D+01  0.995957D+00  0.242397D+01  0.177808D+01  0.153143D+01
                91            92            93            94            95 
      1   0.716428D+00  0.747201D+00  0.777609D+00  0.568539D+00  0.106653D+01
      2  -0.889086D+00 -0.846135D+00 -0.161855D+01 -0.727657D+00 -0.116867D+01
      3   0.881723D+01  0.106594D+02  0.186332D+00  0.141051D+02  0.191496D+02
                96            97            98            99           100 
      1  -0.118410D+01  0.108362D+01  0.101180D+01  0.128727D+00  0.225515D+01
      2  -0.263713D+01 -0.184174D+01 -0.194531D+01 -0.891320D-01  0.162207D+01
      3   0.759107D+00 -0.348070D+00 -0.325929D+00  0.311913D-01  0.681471D+01
               101           102           103           104           105 
      1   0.198009D+01 -0.339401D+01  0.219639D+01  0.268128D+01 -0.322655D+01
      2  -0.251856D+00 -0.153921D+00  0.355313D+00  0.715298D+00  0.562718D+00
      3   0.396704D+01 -0.228863D+01  0.783863D+01  0.455549D+01 -0.275747D+01
               106           107           108           109           110 
      1  -0.329001D+01 -0.242529D+01  0.364975D+01 -0.151361D+01 -0.574193D+00
      2  -0.222321D+01  0.152672D+00 -0.266353D+00 -0.199315D+01  0.375479D+00
      3  -0.660629D+01 -0.360703D+01  0.346058D+01  0.229476D+01  0.780021D+00
               111           112           113           114           115 
      1  -0.328220D+01 -0.413710D+00 -0.179596D+01 -0.215418D+01 -0.388520D+01
      2  -0.596450D+00 -0.829401D-02 -0.439137D+00  0.368784D+00 -0.316132D+01
      3   0.127110D+01  0.221763D+01  0.543107D+00  0.987737D+00  0.471339D+01
               116           117           118           119           120 
      1  -0.200256D+01 -0.108724D+02  0.273517D+00  0.366836D+00  0.174184D+01
      2  -0.351025D+00 -0.211015D+01  0.501343D+01 -0.272471D+01  0.596342D+01
      3   0.130074D+01  0.461806D+01  0.803670D+01 -0.110709D+02  0.214267D+01
               121           122           123           124           125 
      1  -0.641870D+00 -0.425050D+00 -0.396203D+01  0.375174D+00  0.914672D+00
      2  -0.456976D+01  0.646397D+01 -0.728627D+01  0.231793D+01 -0.211728D+01
      3  -0.102220D+02  0.163256D+02 -0.552773D+01  0.370884D+01 -0.887434D+01
               126 
      1   0.126141D+01
      2   0.230282D+01
      3   0.194832D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.460619D+02 -0.598219D+01  0.258575D+01 -0.109137D+02  0.973597D+01
      2   0.259117D+02  0.321270D+01 -0.319234D+01  0.630560D+01 -0.129905D+02
      3   0.201502D+02  0.276949D+01  0.606588D+00  0.460814D+01  0.325455D+01
      4  -0.627939D+01 -0.732595D+01 -0.245466D+01  0.681732D+01  0.220158D+01
      5   0.827934D+01 -0.198741D+01 -0.118568D+02  0.540038D+01  0.994456D+00
      6  -0.274733D+01  0.222969D+01 -0.149499D+01  0.134561D+01 -0.420102D+01
                 6             7             8             9            10 
      1   0.695632D+01  0.547732D+01  0.628396D+01  0.168972D+02  0.685149D+02
      2  -0.611440D+01 -0.727245D+01 -0.607213D+01 -0.275141D+01 -0.405090D+02
      3  -0.841929D+00  0.179513D+01 -0.211823D+00 -0.141458D+02 -0.280059D+02
      4   0.689763D+00  0.389760D+01  0.551873D+01  0.154511D+01  0.300777D+02
      5  -0.452164D+01  0.899416D+01  0.228788D+01 -0.407074D+01 -0.185121D+02
      6   0.274328D+01 -0.316460D+01  0.159857D+01  0.576962D+01  0.430467D+01
                11            12            13            14            15 
      1   0.277202D+02 -0.160352D+02  0.386223D+02 -0.114999D+02  0.317946D+00
      2  -0.140184D+02  0.604745D+01 -0.200528D+02  0.136423D+02  0.318849D+01
      3  -0.137018D+02  0.998773D+01 -0.185696D+02 -0.214241D+01 -0.350644D+01
      4   0.746957D+01  0.839626D+01  0.996444D+01  0.303576D+02 -0.163208D+02
      5   0.749039D+01  0.236987D+02  0.694594D+01 -0.157205D+02  0.110643D+02
      6  -0.209871D+01  0.617328D+00 -0.441059D+01  0.848124D+01  0.153961D+02
                16            17            18            19            20 
      1  -0.197914D+02 -0.391085D+00 -0.323895D+01  0.904180D+00 -0.205555D+01
      2   0.806158D+01 -0.123285D-02 -0.182029D+02  0.217450D+01  0.151537D+01
      3   0.117299D+02  0.392318D+00  0.214419D+02 -0.307868D+01  0.540177D+00
      4   0.850787D+01 -0.183564D+02  0.500176D+01 -0.435988D+01  0.485970D+01
      5   0.293761D+02  0.602225D+01 -0.339145D+01  0.741574D+00  0.514521D+00
      6   0.500252D+00  0.123373D+02  0.616153D+01  0.576687D+00 -0.166945D+01
                21            22            23            24            25 
      1  -0.164281D+01  0.626653D+01  0.468008D+01  0.879230D+00 -0.610171D+01
      2  -0.426912D+00 -0.281794D+01 -0.692949D+01 -0.534755D-01  0.273885D+01
      3   0.206972D+01 -0.344858D+01  0.224941D+01 -0.825755D+00  0.336286D+01
      4   0.284491D+00 -0.766948D+01  0.695740D+01  0.772509D+00 -0.163541D+01
      5   0.134896D+01  0.553494D+00  0.116941D+01  0.429356D+01 -0.970359D+00
      6  -0.339973D-01 -0.166019D+01 -0.101194D+00 -0.312952D+01  0.389677D+00
                26            27            28            29            30 
      1  -0.321160D+00  0.752773D+01  0.178387D+02  0.677782D+01  0.783964D+00
      2  -0.259321D+01  0.876663D+01 -0.140242D+02 -0.106152D+02  0.278320D+01
      3   0.291437D+01 -0.162944D+02 -0.381455D+01  0.383736D+01 -0.356717D+01
      4  -0.163182D+01  0.412302D+00 -0.411236D+01 -0.247350D+01  0.168557D+01
      5  -0.592042D+00 -0.220563D+01  0.386165D+00  0.103961D+01  0.465739D+01
      6   0.103366D+01  0.132822D+01  0.320238D+01  0.294010D+01 -0.106380D+02
                31            32            33            34            35 
      1   0.224991D+01 -0.132964D+02 -0.269296D+01 -0.189957D+01 -0.140686D+01
      2  -0.769701D+01  0.213259D+02  0.496218D+01  0.437244D+01  0.570889D+01
      3   0.544710D+01 -0.802946D+01 -0.226922D+01 -0.247288D+01 -0.430203D+01
      4   0.253499D+01 -0.116577D+02  0.560696D+00  0.253423D+01  0.170458D+01
      5   0.657563D+00 -0.346041D+00 -0.292591D+01  0.349116D+01 -0.263069D+01
      6   0.282837D+01  0.645139D+01  0.671527D+00 -0.105841D+02 -0.407778D+01
                36            37            38            39            40 
      1   0.505679D+01 -0.697357D+01  0.134219D+02  0.712925D+00 -0.214478D+01
      2  -0.382432D+01  0.193772D+01 -0.120098D+02 -0.263229D+01 -0.365045D+01
      3  -0.123247D+01  0.503585D+01 -0.141212D+01  0.191936D+01  0.579523D+01
      4  -0.794309D+01  0.842992D+01 -0.161767D+02 -0.191988D+01 -0.265345D+02
      5   0.877742D-01 -0.449563D+00 -0.258365D+01 -0.961678D+01 -0.402654D+01
      6  -0.864509D+01 -0.630641D+00 -0.397668D+00  0.141487D+01 -0.101172D+01
                41            42            43            44            45 
      1   0.494854D+01  0.812904D+00  0.573601D+01 -0.284764D+01 -0.500611D+01
      2  -0.172440D+02  0.923098D+00 -0.471618D+01  0.112162D+01 -0.593027D+01
      3   0.122955D+02 -0.173600D+01 -0.101983D+01  0.172602D+01  0.109364D+02
      4  -0.297781D+02 -0.788432D+00 -0.262481D+01  0.184250D+01 -0.218152D+01
      5  -0.153868D+01 -0.331959D+01  0.246807D+01 -0.184867D+01  0.406588D+01
      6  -0.254766D+01 -0.137030D+02 -0.194918D+00  0.364437D+01 -0.835017D+00
                46            47            48            49            50 
      1   0.130218D+02  0.654836D+01  0.116945D+00  0.118580D+02 -0.216164D+02
      2  -0.253357D+01  0.252620D+01  0.278329D+00  0.222027D+01  0.425105D+02
      3  -0.104883D+02 -0.907456D+01 -0.395275D+00 -0.140783D+02 -0.208941D+02
      4   0.206170D+02  0.252062D+02  0.172652D+01  0.302665D+02  0.577294D+02
      5   0.177242D+01  0.203805D+01  0.962979D+01  0.219116D+01  0.279071D+01
      6   0.955513D+00  0.858311D+00  0.405087D+01  0.169862D+01  0.257056D+01
                51            52            53            54            55 
      1  -0.179127D+01 -0.717972D+00 -0.513504D+00 -0.358594D+01  0.556906D+02
      2   0.411806D+00  0.911577D+00 -0.210937D+00  0.256750D+01 -0.332156D+02
      3   0.137947D+01 -0.193605D+00  0.724441D+00  0.101844D+01 -0.224750D+02
      4   0.209833D+01  0.856060D+00  0.448891D+00  0.135915D+02 -0.226799D+02
      5   0.116518D+02  0.102808D+02  0.137326D+02  0.127649D+01 -0.306371D+01
      6   0.173601D+02  0.452815D+01  0.138456D+02  0.131764D+01  0.635468D+00
                56            57            58            59            60 
      1  -0.968341D+01 -0.135082D+01  0.718094D+01  0.134449D+02 -0.710864D+00
      2   0.266346D+01  0.206355D+01 -0.776318D+01 -0.548632D+01 -0.153404D-01
      3   0.701995D+01 -0.712727D+00  0.582240D+00 -0.795859D+01  0.726205D+00
      4   0.223446D+02  0.195608D+01  0.210570D+02 -0.323080D+01 -0.127014D+01
      5   0.158184D+01  0.177149D+02 -0.248314D+00 -0.146574D+01 -0.418574D+01
      6  -0.343913D+00 -0.479855D+01 -0.829225D+00  0.745309D+00  0.759950D+01
                61            62            63            64            65 
      1  -0.252770D+01  0.122055D+01  0.674772D+01  0.128476D+01  0.127282D+00
      2   0.248458D+01 -0.369066D+00 -0.866152D+01 -0.385937D+01 -0.895269D-01
      3   0.431220D-01 -0.851483D+00  0.191381D+01  0.257461D+01 -0.377554D-01
      4   0.186569D+01 -0.181793D+01 -0.626719D+01 -0.284881D+00  0.258033D+00
      5   0.163470D+02 -0.691918D+01 -0.574364D+01 -0.170256D+00 -0.359779D+00
      6  -0.228009D+01  0.529173D+01  0.110730D+01 -0.448971D+00  0.371410D+00
                66            67            68            69            70 
      1   0.119991D+01  0.541640D+00 -0.456751D+01 -0.292504D+00  0.963434D+00
      2   0.584625D+00  0.383408D+00  0.755445D+00 -0.933257D+00  0.106628D+01
      3  -0.178453D+01 -0.925048D+00  0.381206D+01  0.122576D+01 -0.202972D+01
      4  -0.559400D+00  0.213265D+01 -0.818602D+00  0.302503D+00  0.129831D+01
      5   0.398925D+01  0.120765D+00  0.967169D-01 -0.383114D+00  0.355766D+01
      6   0.391063D+00  0.387152D+00  0.454531D+00  0.638050D+01  0.888203D-01
                71            72            73            74            75 
      1   0.174928D+01 -0.187027D+02  0.209141D+01 -0.371905D+00  0.362700D+01
      2  -0.932183D+00 -0.126935D+02 -0.446004D+01 -0.462773D-01  0.938978D+00
      3  -0.817093D+00  0.313963D+02  0.236863D+01  0.418182D+00 -0.456598D+01
      4   0.927317D+00 -0.400306D+00  0.264422D+00  0.257837D+01 -0.796558D+00
      5   0.660113D-01  0.127049D+01 -0.236362D+01 -0.503181D-01  0.777801D+01
      6   0.370483D+01 -0.269687D+01 -0.733245D+00 -0.117367D+01  0.132632D+01
                76            77            78            79            80 
      1   0.235193D+01 -0.514278D+01  0.209315D+01  0.125128D+02  0.582271D+01
      2  -0.698844D+00  0.241872D+01 -0.157846D+01 -0.180245D+01 -0.126212D+01
      3  -0.165309D+01  0.272405D+01 -0.514697D+00 -0.107103D+02 -0.456060D+01
      4   0.199986D+00 -0.731588D-01  0.865745D+00 -0.189578D+01  0.363651D+00
      5  -0.449637D+00  0.867305D+00  0.631572D+00  0.143302D+01 -0.221865D+01
      6  -0.112755D+01 -0.234996D+01  0.482720D+01  0.286077D+01  0.555634D+01
                81            82            83            84            85 
      1  -0.259096D+02  0.243159D+01 -0.113203D+01 -0.104977D+00 -0.865075D+01
      2  -0.607096D+01  0.116799D+01  0.194573D+01  0.811088D+00  0.796968D+01
      3   0.319806D+02 -0.359958D+01 -0.813704D+00 -0.706111D+00  0.681066D+00
      4  -0.805239D+00  0.198263D+01  0.522864D+01  0.121618D+01  0.232704D+01
      5   0.422024D+01  0.512172D+00  0.766273D+00  0.243080D+01 -0.402697D+00
      6  -0.118411D+02  0.133262D+01  0.133780D+00  0.110284D+00  0.193810D-01
                86            87            88            89            90 
      1  -0.205462D+02 -0.533028D+00 -0.419721D+01 -0.411014D+01 -0.491998D+01
      2   0.293629D+02  0.230485D+01  0.372215D+01  0.541756D+01  0.331292D+01
      3  -0.881667D+01 -0.177182D+01  0.475059D+00 -0.130742D+01  0.160706D+01
      4  -0.727760D+01  0.225428D+00  0.544395D+00 -0.230264D+01 -0.105371D+01
      5   0.106833D+00 -0.824892D+00  0.453299D+00 -0.130430D+01 -0.927987D+00
      6   0.644179D+00  0.372931D+01  0.110082D+01  0.525638D+01  0.116341D+01
                91            92            93            94            95 
      1  -0.143927D+02 -0.468418D+01  0.118107D+00 -0.185569D+02 -0.685842D+01
      2   0.116482D+02  0.160870D+01 -0.896072D-01  0.962511D+01  0.108590D+02
      3   0.274445D+01  0.307548D+01 -0.284998D-01  0.893179D+01 -0.400059D+01
      4  -0.345321D+01 -0.117910D+01 -0.396809D+00  0.839878D+01 -0.210357D+02
      5   0.912556D+00  0.123103D+00 -0.211880D+01  0.159586D+01 -0.448966D+00
      6  -0.123190D+00 -0.140063D+00 -0.145571D+01 -0.300747D+00  0.763257D+00
                96            97            98            99           100 
      1   0.248977D+00  0.631000D+00 -0.807591D-01 -0.666552D+00 -0.297018D+01
      2  -0.114740D+00 -0.318312D+00 -0.124970D-01  0.358595D-01  0.637987D+01
      3  -0.134237D+00 -0.312688D+00  0.932560D-01  0.630693D+00 -0.340969D+01
      4  -0.105661D+01  0.252596D-01 -0.286056D+00 -0.311087D+01  0.628670D+01
      5  -0.468175D+01  0.347486D+01 -0.278533D+01 -0.401645D+00 -0.201108D+01
      6   0.199260D+01 -0.200094D+01  0.285197D+01  0.221927D+00 -0.527018D+01
               101           102           103           104           105 
      1  -0.779861D+01  0.187502D+01 -0.516556D+01 -0.119252D+02  0.383833D+01
      2   0.121416D+02 -0.355704D+01  0.840053D+01  0.186076D+02 -0.622451D+01
      3  -0.434296D+01  0.168202D+01 -0.323497D+01 -0.668242D+01  0.238618D+01
      4   0.894847D+01 -0.371167D+01  0.836887D+01  0.759838D+01 -0.303033D+01
      5  -0.213523D+01  0.193022D+01 -0.482818D+00 -0.150127D+01  0.155700D+01
      6  -0.577577D+01  0.605674D+01 -0.477534D+01 -0.853863D+01  0.680855D+01
               106           107           108           109           110 
      1   0.280862D+01  0.756187D+01 -0.668563D+01 -0.159274D+01 -0.367433D+01
      2  -0.400111D+01 -0.898381D+01  0.504778D+01  0.112163D+01  0.402137D+01
      3   0.119249D+01  0.142195D+01  0.163785D+01  0.471111D+00 -0.347040D+00
      4  -0.492801D+01 -0.412180D+01  0.450631D+01  0.105085D+01  0.353643D+01
      5   0.207975D+01  0.199203D+01 -0.219986D+01  0.130359D+01  0.126478D+01
      6   0.611992D+01  0.105029D+02 -0.856252D+01  0.270822D+01  0.321288D+01
               111           112           113           114           115 
      1  -0.238225D+01 -0.637567D+00 -0.422353D+01 -0.255743D+01 -0.150271D+01
      2   0.102989D+01  0.107526D+01  0.477136D+01  0.318904D+01 -0.440714D+00
      3   0.135237D+01 -0.437696D+00 -0.547832D+00 -0.631614D+00  0.194342D+01
      4   0.252675D+01  0.351992D+01  0.249922D+01  0.180139D+01  0.427904D+01
      5   0.189053D+01  0.219829D+00  0.106281D+01  0.152784D+01  0.221071D+01
      6   0.597023D+01  0.220429D+01  0.397408D+01  0.598485D+01  0.584975D+01
               116           117           118           119           120 
      1  -0.687438D+01 -0.106625D+02  0.345338D+02 -0.200156D+02  0.918345D+01
      2   0.514888D+01 -0.375874D+00 -0.139002D+02  0.754520D+01 -0.398243D+01
      3   0.172550D+01  0.110384D+02 -0.206335D+02  0.124704D+02 -0.520101D+01
      4   0.213176D+01  0.403614D+01 -0.281413D+02  0.241165D+02 -0.748329D+01
      5   0.106134D+01  0.209412D+01  0.116778D+02 -0.723259D+01  0.982816D+01
      6   0.929966D+01  0.195725D+02 -0.376200D+01  0.185307D+01 -0.151643D+01
               121           122           123           124           125 
      1  -0.226009D+02  0.152727D+02 -0.688187D+01  0.926562D+01 -0.640590D+01
      2   0.589818D+01  0.158498D+01  0.680829D+00 -0.414976D+01  0.272718D+01
      3   0.167027D+02 -0.168577D+02  0.620104D+01 -0.511585D+01  0.367872D+01
      4   0.318570D+02 -0.340736D+02  0.141652D+02 -0.127244D+02  0.155792D+02
      5  -0.120750D+02  0.139329D+02 -0.988343D+01  0.100443D+02 -0.746489D+01
      6   0.464720D+01 -0.587648D+01  0.464336D+01 -0.381515D+01  0.654577D+01
               126 
      1   0.227907D+01
      2  -0.208942D+01
      3  -0.189644D+00
      4  -0.733120D+01
      5   0.494122D+01
      6  -0.359196D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.157796D+01      0.401079D+01      0.133785D+02
   x          0.121608D+01      0.309096D+01      0.103103D+02
   y          0.986679D+00      0.250789D+01      0.836541D+01
   z          0.193887D+00      0.492811D+00      0.164384D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.684752D+02      0.101470D+02      0.112900D+02
   aniso      0.287376D+02      0.425847D+01      0.473819D+01
   xx         0.845435D+02      0.125281D+02      0.139393D+02
   yx        -0.518949D+00     -0.769003D-01     -0.855631D-01
   yy         0.692906D+02      0.102678D+02      0.114245D+02
   zx        -0.126238D+01     -0.187066D+00     -0.208139D+00
   zy        -0.120961D+01     -0.179246D+00     -0.199438D+00
   zz         0.515915D+02      0.764508D+01      0.850630D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.773121D+02      0.114565D+02      0.127470D+02
   aniso      0.277419D+02      0.411092D+01      0.457401D+01
   xx         0.932406D+02      0.138168D+02      0.153733D+02
   yx        -0.601619D+00     -0.891507D-01     -0.991935D-01
   yy         0.773913D+02      0.114682D+02      0.127601D+02
   zx        -0.984738D+00     -0.145923D+00     -0.162361D+00
   zy         0.469592D+00      0.695863D-01      0.774252D-01
   zz         0.613044D+02      0.908437D+01      0.101077D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          0.76920452         -1.90050480          0.49443226
    16          2.39580603         -1.98489434          3.54836589
     6          0.09923340          0.82896459         -0.14103753
     7         -1.57820825          2.09254007          1.66769955
     6         -1.04814862          0.96213429         -2.81937549
     8         -0.27293981         -0.27239688         -4.55741885
     8         -2.93722072          2.62165445         -3.02878550
     1          1.84637537          1.92807387         -0.24672714
     1         -0.94548680         -3.04325689          0.58322092
     1          1.98370407         -2.65509502         -0.97805927
     1         -3.18764397          3.29841363         -1.31358159
     1         -0.60348206          3.01704625          3.02583198
     1         -2.73663425          0.84066197          2.54056092
     1          3.11726669         -4.41293816          3.42651036

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.157796D+01      0.401079D+01      0.133785D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.157796D+01      0.401079D+01      0.133785D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.684752D+02      0.101470D+02      0.112900D+02
   aniso      0.287376D+02      0.425847D+01      0.473819D+01
   xx         0.624898D+02      0.926003D+01      0.103032D+02
   yx        -0.116300D+02     -0.172339D+01     -0.191753D+01
   yy         0.657786D+02      0.974738D+01      0.108454D+02
   zx         0.855548D+01      0.126779D+01      0.141061D+01
   zy        -0.275531D+01     -0.408294D+00     -0.454289D+00
   zz         0.771573D+02      0.114335D+02      0.127215D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.773121D+02      0.114565D+02      0.127470D+02
   aniso      0.277419D+02      0.411092D+01      0.457401D+01
   xx         0.726229D+02      0.107616D+02      0.119739D+02
   yx        -0.113972D+02     -0.168888D+01     -0.187914D+01
   yy         0.734459D+02      0.108836D+02      0.121096D+02
   zx         0.757574D+01      0.112261D+01      0.124907D+01
   zy        -0.376622D+01     -0.558097D+00     -0.620966D+00
   zz         0.858675D+02      0.127242D+02      0.141576D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U25-34\Freq\RB3LYP\Gen\C3H7N1O2S1\PIERPA\12-Aug-2021\0\\#
 P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoSy
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 9.222e-09\RMSF=8.321e-06\ZeroPoint=0.1078527\Thermal=0.1161125\Dipole=
 1.2160777,0.9866786,0.1938869\DipoleDeriv=0.4061542,0.1032002,-0.08811
 16,0.0116682,-0.1165143,0.0116792,-0.0840935,0.0271987,0.0914706,-0.19
 50516,0.0008323,-0.0171388,0.0303512,-0.0169216,-0.0930509,-0.0430534,
 -0.0973841,-0.1695622,-0.0465188,0.0206096,0.0920524,-0.1856005,0.4751
 224,0.0452722,0.1884557,0.1037282,0.1823724,-0.6321084,0.0883784,-0.02
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 HE THAT WALD REACHE THE SWEITE ROSE
 SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES.
 -- PROVERBS AND REASONS OF THE YEAR 1585
           AS REPRINTED IN PAISLEY MAGAZINE 1828.
 Job cpu time:       0 days  0 hours 28 minutes 20.9 seconds.
 Elapsed time:       0 days  0 hours  3 minutes 33.9 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:33:23 2021.
